(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C24H32O2 — CID 59185238

IUPAC(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCCCO
InChIInChI=1S/C24H32O2/c1-17-6-8-19-18(16-17)7-9-21-20(19)10-13-23(2)22(21)11-14-24(23,26)12-4-3-5-15-25/h6,8,16,20-22,25-26H,3,5,7,9-11,13-15H2,1-2H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyDZUZTVXOMPORKE-DJCPXJLLSA-N
MW352.52 g/mol
LogP4.36
Rot. Bonds2

About (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 59185238) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID59185238
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCCCO
InChIInChI=1S/C24H32O2/c1-17-6-8-19-18(16-17)7-9-21-20(19)10-13-23(2)22(21)11-14-24(23,26)12-4-3-5-15-25/h6,8,16,20-22,25-26H,3,5,7,9-11,13-15H2,1-2H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyDZUZTVXOMPORKE-DJCPXJLLSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87074422
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 59048343
2-fluoro-17-(4-hydroxybut-1-ynyl)-3-(2-methoxyethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 22983939
(8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53319811
3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile
CID 53323868
(8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53321207
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 59185238) is (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CCCCO.
What is the InChIKey of (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is DZUZTVXOMPORKE-DJCPXJLLSA-N. The full InChI is InChI=1S/C24H32O2/c1-17-6-8-19-18(16-17)7-9-21-20(19)10-13-23(2)22(21)11-14-24(23,26)12-4-3-5-15-25/h6,8,16,20-22,25-26H,3,5,7,9-11,13-15H2,1-2H3/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 352.52 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-17-(5-hydroxypent-1-ynyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59185238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).