(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol

C24H32O2 — CID 58430146

IUPAC(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol
SMILESCCC1Cc2cc(CO)ccc2C2CC[C@@]3(C)C(C[C@H]4CC=C[C@]43O)C12
InChIInChI=1S/C24H32O2/c1-3-16-12-17-11-15(14-25)6-7-19(17)20-8-10-23(2)21(22(16)20)13-18-5-4-9-24(18,23)26/h4,6-7,9,11,16,18,20-22,25-26H,3,5,8,10,12-14H2,1-2H3/t16?,18-,20?,21?,22?,23+,24+/m1/s1
InChIKeyWBGIXRJYHVCFGL-JOXLLEGVSA-N
MW352.52 g/mol
LogP4.59
Rot. Bonds2

About (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol

(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol (PubChem CID 58430146) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol.

Molecular Properties

Compound Name(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol
PubChem CID58430146
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol
SMILESCCC1Cc2cc(CO)ccc2C2CC[C@@]3(C)C(C[C@H]4CC=C[C@]43O)C12
InChIInChI=1S/C24H32O2/c1-3-16-12-17-11-15(14-25)6-7-19(17)20-8-10-23(2)21(22(16)20)13-18-5-4-9-24(18,23)26/h4,6-7,9,11,16,18,20-22,25-26H,3,5,8,10,12-14H2,1-2H3/t16?,18-,20?,21?,22?,23+,24+/m1/s1
InChIKeyWBGIXRJYHVCFGL-JOXLLEGVSA-N
XLogP4.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 159055191
(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
CID 163592771
(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol
CID 59631012
(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol
CID 159055197
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol
CID 158058653
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 166888729
(7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-methylcarbamate
CID 166888188
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate
CID 168849670
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
CID 168849627
(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91390695

Frequently Asked Questions

What is the IUPAC name of (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol?
The IUPAC name of (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol (CID 58430146) is (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol.
What is the SMILES notation for (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol?
The canonical SMILES for (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol is CCC1Cc2cc(CO)ccc2C2CC[C@@]3(C)C(C[C@H]4CC=C[C@]43O)C12.
What is the InChIKey of (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol?
The InChIKey is WBGIXRJYHVCFGL-JOXLLEGVSA-N. The full InChI is InChI=1S/C24H32O2/c1-3-16-12-17-11-15(14-25)6-7-19(17)20-8-10-23(2)21(22(16)20)13-18-5-4-9-24(18,23)26/h4,6-7,9,11,16,18,20-22,25-26H,3,5,8,10,12-14H2,1-2H3/t16?,18-,20?,21?,22?,23+,24+/m1/s1.
What are the key properties of (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol?
(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol has a molecular weight of 352.52 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol is sourced from PubChem (CID 58430146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).