(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32O3 — CID 139958468

IUPAC(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C=C(O)CO
InChIInChI=1S/C22H32O3/c1-21-9-7-16(24)11-14(21)3-5-18-19-6-4-15(12-17(25)13-23)22(19,2)10-8-20(18)21/h11-12,15,18-20,23,25H,3-10,13H2,1-2H3/t15-,18-,19-,20-,21-,22+/m0/s1
InChIKeyZLXRUVYTPKZPKX-VKWHKABCSA-N
MW344.50 g/mol
LogP4.57
Rot. Bonds2

About (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139958468) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID139958468
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C=C(O)CO
InChIInChI=1S/C22H32O3/c1-21-9-7-16(24)11-14(21)3-5-18-19-6-4-15(12-17(25)13-23)22(19,2)10-8-20(18)21/h11-12,15,18-20,23,25H,3-10,13H2,1-2H3/t15-,18-,19-,20-,21-,22+/m0/s1
InChIKeyZLXRUVYTPKZPKX-VKWHKABCSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Related Compounds

(8S,9S,10R,13R,14S)-17-(3-hydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 175063397
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 139958468) is (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C=C(O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZLXRUVYTPKZPKX-VKWHKABCSA-N. The full InChI is InChI=1S/C22H32O3/c1-21-9-7-16(24)11-14(21)3-5-18-19-6-4-15(12-17(25)13-23)22(19,2)10-8-20(18)21/h11-12,15,18-20,23,25H,3-10,13H2,1-2H3/t15-,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 344.50 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139958468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).