(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C31H54O — CID 5316248

IUPAC(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)[C@@H](O)CCC4[C@]3(CC)CC[C@]12C)C(C)C
InChIInChI=1S/C31H54O/c1-9-31-19-18-29(7)25(22(5)11-10-21(4)20(2)3)16-17-30(29,8)28(31)15-12-24-23(6)27(32)14-13-26(24)31/h20,22-28,32H,4,9-19H2,1-3,5-8H3/t22?,23?,24?,25?,26?,27-,28?,29+,30?,31-/m0/s1
InChIKeyKOUHTEPPGZEODQ-VNWMOMKJSA-N
MW442.77 g/mol
LogP8.66
Rot. Bonds6

About (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 5316248) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID5316248
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)[C@@H](O)CCC4[C@]3(CC)CC[C@]12C)C(C)C
InChIInChI=1S/C31H54O/c1-9-31-19-18-29(7)25(22(5)11-10-21(4)20(2)3)16-17-30(29,8)28(31)15-12-24-23(6)27(32)14-13-26(24)31/h20,22-28,32H,4,9-19H2,1-3,5-8H3/t22?,23?,24?,25?,26?,27-,28?,29+,30?,31-/m0/s1
InChIKeyKOUHTEPPGZEODQ-VNWMOMKJSA-N
XLogP8.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 85276874
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 12760137
(1S,3S,6S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 59297121
(1S,3R,6S,7S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,7,9-triol
CID 10718174
(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
CID 162817212
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 5283649
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol
CID 77179546
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol
CID 118894613
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201

Frequently Asked Questions

What is the IUPAC name of (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 5316248) is (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=C(CCC(C)C1CCC2(C)C3CCC4C(C)[C@@H](O)CCC4[C@]3(CC)CC[C@]12C)C(C)C.
What is the InChIKey of (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KOUHTEPPGZEODQ-VNWMOMKJSA-N. The full InChI is InChI=1S/C31H54O/c1-9-31-19-18-29(7)25(22(5)11-10-21(4)20(2)3)16-17-30(29,8)28(31)15-12-24-23(6)27(32)14-13-26(24)31/h20,22-28,32H,4,9-19H2,1-3,5-8H3/t22?,23?,24?,25?,26?,27-,28?,29+,30?,31-/m0/s1.
What are the key properties of (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 442.77 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 5316248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).