Kadsuric acid 3-methylester

HCID 178868285CAS 1041070-16-9
Substructure searchFind similar structures

Basic information

Standard SMILES
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIKey
NLLYXLDQSXMKSE-ABXAZKELSA-N
Molecular formula
C31H48O4
Average molar mass
484.7 g/mol

Overview

Kadsuric acid 3-methylester has been reported in Dicranopteris ampla and Pteris haenkeana with data available.

Names & identifiers

Preferred name
Kadsuric acid 3-methylester
IUPAC
(Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
English name
Kadsuric acid 3-methylester
Molecular formula
C31H48O4
Molecular weight
484.71042

Names & synonyms

Kadsuric acid 3-methylester1041070-16-9Kadsuric acid 3-Me ester(Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acidkadsuric acid 3-methyl esterorb1984186TN4366AKOS040761935FS-7588CS-0148672(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-carboxy-1-methylhex-4-en-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid methyl ester(3R,3aR,6S,7S,9aS,9bS)-3-[(1R,4Z)-5-Carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid 6-methyl ester
Show more names
1H-Benz[e]indene-6-propanoic acid, 3-[(1R,4Z)-5-carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-, 6-methyl ester, (3R,3aR,6S,7S,9aS,9bS)-

Database identifiers

CAS
1041070-16-9
Nikkaji
J2.598.981C

Properties

Computed structural properties

XLogP
8.3
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
10
Heavy atoms
35

Physicochemical properties

Boiling point
572.6 · 572.6±23.0 °C(Predicted)
Density
1.05 · 1.05±0.1 g/cm3(Predicted)
pka
5 · 5.00±0.36(Predicted)

Chemistry & industry

Applications

UsesKadsuric acid 3-Me ester is a Triterpenoids product that can be isolated from the herbs of Kadsura longipedunculata Finet.et Gagnep[1].

Suppliers15 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Linked notes

Loading…