(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H46O3 — CID 11718952

IUPAC(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@]1(C[C@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1
InChIInChI=1S/C28H46O3/c1-17(2)28(16-31-28)15-25(30)18(3)22-8-9-23-21-7-6-19-14-20(29)10-12-26(19,4)24(21)11-13-27(22,23)5/h6,17-18,20-25,29-30H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyHSIYMXBCXHMAKX-XFLJZKFXSA-N
MW430.67 g/mol
LogP5.74
Rot. Bonds5

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11718952) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11718952
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@]1(C[C@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1
InChIInChI=1S/C28H46O3/c1-17(2)28(16-31-28)15-25(30)18(3)22-8-9-23-21-7-6-19-14-20(29)10-12-26(19,4)24(21)11-13-27(22,23)5/h6,17-18,20-25,29-30H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyHSIYMXBCXHMAKX-XFLJZKFXSA-N
XLogP5.74
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13S)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139034664
(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71452820
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931380
(5R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
CID 122706556
(17R)-17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142465308
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-phenylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 172677439
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-3,5,6-trimethylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90355197
6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol
CID 23425359
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155573646
(3S,10R,13R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118082139

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11718952) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)[C@]1(C[C@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HSIYMXBCXHMAKX-XFLJZKFXSA-N. The full InChI is InChI=1S/C28H46O3/c1-17(2)28(16-31-28)15-25(30)18(3)22-8-9-23-21-7-6-19-14-20(29)10-12-26(19,4)24(21)11-13-27(22,23)5/h6,17-18,20-25,29-30H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 430.67 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11718952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).