(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C20H26O2 — CID 57177214

IUPAC(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESO=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C#CCO)[C@H]4CC[C@@H]3[C@H]2CC1
InChIInChI=1S/C20H26O2/c21-11-1-2-13-3-6-18-16(13)9-10-19-17-8-5-15(22)12-14(17)4-7-20(18)19/h12-13,16-21H,3-11H2/t13-,16+,17-,18+,19+,20-/m0/s1
InChIKeyPFSDPWFKXGZBAI-USRVPUAWSA-N
MW298.43 g/mol
LogP3.35
Rot. Bonds

About (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57177214) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57177214
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESO=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C#CCO)[C@H]4CC[C@@H]3[C@H]2CC1
InChIInChI=1S/C20H26O2/c21-11-1-2-13-3-6-18-16(13)9-10-19-17-8-5-15(22)12-14(17)4-7-20(18)19/h12-13,16-21H,3-11H2/t13-,16+,17-,18+,19+,20-/m0/s1
InChIKeyPFSDPWFKXGZBAI-USRVPUAWSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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CID 144685585
(17E)-17-ethylidene-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 118550472
(8R,9S,10R,13S,14S)-13-[2-(difluoromethyl)-5-hydroxypent-3-ynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57187133
carbanide;ethane;1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-id-3-one;tungsten(2+)
CID 176554573
(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,10R,14S,17R)-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 169442259
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 57177214) is (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is O=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C#CCO)[C@H]4CC[C@@H]3[C@H]2CC1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PFSDPWFKXGZBAI-USRVPUAWSA-N. The full InChI is InChI=1S/C20H26O2/c21-11-1-2-13-3-6-18-16(13)9-10-19-17-8-5-15(22)12-14(17)4-7-20(18)19/h12-13,16-21H,3-11H2/t13-,16+,17-,18+,19+,20-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 298.43 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-(3-hydroxyprop-1-ynyl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).