CAS 1721-69-3 Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)- (HCID 236415)

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Basic information

CAS: 1721-69-3
Standard SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MIROITGPMGDCGI-MQXQNARFSA-N
Molecular formula: C34H54O4
Average molar mass: 526.8 g/mol
Monoisotopic mass: 526.40221021

Overview

betulin diacetate has been reported in Trichosanthes ovigera, Trichosanthes cucumeroides, and other organisms with data available.

Names & identifiers

Preferred name: Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)-
IUPAC: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
English name: BETULIN DIACETATE
Molecular formula: C34H54O4
Molecular weight: 526.79

Names & synonyms

Betulin diacetate1721-69-3betulinol diacetate3,28-Di-O-acetylbetulinbetulinol biacetateU2YW502S1Q(+)-betulin diacetate3,28-diacetoxy-betulinNSC-38876DTXSID701244307[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetateLup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)-

Show more names

NSC 38876Einecs 217-015-5BETULIN DIACETATE(RG)3β,28-Di-O-acetylbetulinLup-20(30)-ene-3β,28-diol diacetateLup-20(29)-ene-3β,28-diol diacetateBetulin diacetate, 97%, Semi-Synthetic

((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-3a-yl)methyl acetateRefChem:119565DTXCID501675172217-015-5Betulindiacetatebetulin 3,28-diacetateLup-20(29)-ene-3,28-diol, diacetate, (3beta)-NSC38876

Properties

Computed structural properties

XLogP: 9.4
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 38
Formal charge: 0
Complexity: 998

Physicochemical properties

Melting point: 221 · 221-223°C
Boiling point: 548.1 · 548.1±23.0 °C(Predicted)
alpha: 20 · D20 +22° (c = 1.2 in CHCl3)
Density: 1.06 · 1.06±0.1 g/cm3 (20 ºC 760 Torr)
refractive index: 1.4662 · 1.4662 (589.3 nm 227℃)
storage temp.: 2 · 2-8°C
solubility: 10 mg/ml,DMF: · Chloroform: 10 mg/ml,DMF: slightly soluble,DMSO: slightly soluble
form: Solid
color: White to off-white
BRN: 2067908 · 2067908
LogP: 10.489 · 10.489 (est)
CAS DataBase Reference: 1721 · 1721-69-3(CAS DataBase Reference)
FDA UNII: 2 YW502S1Q · U2YW502S1Q
WGK Germany: 3 · 3

Safety & regulation

Safety data

wgk: 3

Chemistry & industry

Applications

UsesLight stabilizer for cellulose and wood pulp. In manufacture of resins, laquers, emulsifiers and polyurethanes. Cosmetics additive.

Suppliers24 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

Aladdin Scientific[email protected]

Related reactions

1 records

New reaction record

HRID 420022As reactantuspto-grants-2012_01

Compound notes

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