(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O3 — CID 175934309

IUPAC(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2C(O)CCO
InChIInChI=1S/C21H30O3/c1-21-10-8-16-15-5-3-14(23)12-13(15)2-4-17(16)18(21)6-7-19(21)20(24)9-11-22/h12,17-20,22,24H,2-11H2,1H3/t17-,18+,19?,20?,21-/m1/s1
InChIKeyBLQQDEVKQSMODD-ZGNCESMOSA-N
MW330.47 g/mol
LogP3.55
Rot. Bonds3

About (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 175934309) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID175934309
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2C(O)CCO
InChIInChI=1S/C21H30O3/c1-21-10-8-16-15-5-3-14(23)12-13(15)2-4-17(16)18(21)6-7-19(21)20(24)9-11-22/h12,17-20,22,24H,2-11H2,1H3/t17-,18+,19?,20?,21-/m1/s1
InChIKeyBLQQDEVKQSMODD-ZGNCESMOSA-N
XLogP3.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728
(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 164522384
(8S,13S,14S,17R)-13-methyl-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54410469
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70261450
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 141079815
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 22791532
(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 166649080
(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
CID 163932142

Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 175934309) is (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2C(O)CCO.
What is the InChIKey of (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BLQQDEVKQSMODD-ZGNCESMOSA-N. The full InChI is InChI=1S/C21H30O3/c1-21-10-8-16-15-5-3-14(23)12-13(15)2-4-17(16)18(21)6-7-19(21)20(24)9-11-22/h12,17-20,22,24H,2-11H2,1H3/t17-,18+,19?,20?,21-/m1/s1.
What are the key properties of (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 330.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 175934309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).