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(4R,4aS,6aS,8S,9S,11aR,11bS)-8,9-Dihydroxy-8-(hydroxymethyl)-4,11b-dimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid

HCID 178636331
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Basic information

CAS
142543-30-4
Standard SMILES
C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@](O)(CO)[C@](O)(CC[C@H]12)C3
InChIKey
BRULLYCOZJRREB-ZFSQYJSHSA-N
Molecular formula
C20H32O5
Average molar mass
352.5 g/mol
Monoisotopic mass
352.22497412

Names & identifiers

Preferred name
(4R,4aS,6aS,8S,9S,11aR,11bS)-8,9-Dihydroxy-8-(hydroxymethyl)-4,11b-dimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid
IUPAC
(1S,4S,5R,9S,10R,13S,14S)-13,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
English name
ent-13,16β,17-Trihydroxykauran-19-oic acid
Molecular formula
C20H32O5
Molecular weight
352.47

Names & synonyms

(4R,4aS,6aS,8S,9S,11aR,11bS)-8,9-Dihydroxy-8-(hydroxymethyl)-4,11b-dimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acident-13,16beta,17-Trihydroxykauran-19-oic acidorb1681117TN5615AKOS040762795H62959ent-13,16??,17-Trihydroxykauran-19-oic acident-13,16β,17-Trihydroxykauran-19-oic acidKauran-18-oic acid, 13,16,17-trihydroxy-, (4α)-

Database identifiers

CAS
142543-30-4
PubChem CID
102272666
Nikkaji
J2.443.858I

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
98 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
25
Formal charge
0
Complexity
607

Physicochemical properties

Boiling point
519.9 · 519.9±50.0 °C(Predicted)
Density
1.29 · 1.29±0.1 g/cm3(Predicted)
pka
4.6 · 4.60±0.70(Predicted)

Chemistry & industry

Suppliers10 total

成都彼样生物科技有限公司18108052721 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
北京谱析科技有限公司400-808-7372 13161114455 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]

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