(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H54O2 — CID 70682451

IUPAC(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,26-,29+,30-,31+/m0/s1
InChIKeyAHAJUDPVPSLOAM-MCTQLSMQSA-N
MW458.77 g/mol
LogP8.04
Rot. Bonds5

About (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70682451) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70682451
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,26-,29+,30-,31+/m0/s1
InChIKeyAHAJUDPVPSLOAM-MCTQLSMQSA-N
XLogP8.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(1S,3R,6S,8R,11R,12S,15R,16R)-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 15767716
(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162930597
(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
CID 89137191
17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163066464
[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate
CID 175552303
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
CID 163006647
7,7,12,16-tetramethyl-15-(6-methylhepta-4,6-dien-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85226353
(1S,3R,12S,16R)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 146156521
(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 171319640
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 20980836
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 91895422

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70682451) is (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is AHAJUDPVPSLOAM-MCTQLSMQSA-N. The full InChI is InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,26-,29+,30-,31+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 458.77 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70682451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).