(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C22H32O — CID 68861135

IUPAC(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCCC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIInChI=1S/C22H32O/c1-2-3-4-12-22-13-5-6-21(22)20-9-7-16-15-17(23)8-10-18(16)19(20)11-14-22/h8,10,15,19-21,23H,2-7,9,11-14H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyKTJCYPGAAXVIIM-CZYKHXBRSA-N
MW312.50 g/mol
LogP6.20
Rot. Bonds4

About (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 68861135) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID68861135
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCCC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIInChI=1S/C22H32O/c1-2-3-4-12-22-13-5-6-21(22)20-9-7-16-15-17(23)8-10-18(16)19(20)11-14-22/h8,10,15,19-21,23H,2-7,9,11-14H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyKTJCYPGAAXVIIM-CZYKHXBRSA-N
XLogP6.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53325101
3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile
CID 67804104
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70017297
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride
CID 24881123
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 68861135) is (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CCCCC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2.
What is the InChIKey of (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KTJCYPGAAXVIIM-CZYKHXBRSA-N. The full InChI is InChI=1S/C22H32O/c1-2-3-4-12-22-13-5-6-21(22)20-9-7-16-15-17(23)8-10-18(16)19(20)11-14-22/h8,10,15,19-21,23H,2-7,9,11-14H2,1H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 312.50 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 68861135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).