(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C20H29ClO2 — CID 54424560

IUPAC(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@]2(C)C(=C(Cl)C1=O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H29ClO2/c1-11-10-20(3)14-8-9-19(2)13(6-7-16(19)22)12(14)4-5-15(20)17(21)18(11)23/h11-14,16,22H,4-10H2,1-3H3/t11?,12-,13-,14-,16-,19-,20+/m0/s1
InChIKeyWDDVMNIQUNXONR-CXEGFNPBSA-N
MW336.90 g/mol
LogP4.69
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54424560) has the molecular formula C20H29ClO2 and a molecular weight of 336.90 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID54424560
Molecular FormulaC20H29ClO2
Molecular Weight336.90 g/mol
Exact Mass336.19
IUPAC Name(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@]2(C)C(=C(Cl)C1=O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H29ClO2/c1-11-10-20(3)14-8-9-19(2)13(6-7-16(19)22)12(14)4-5-15(20)17(21)18(11)23/h11-14,16,22H,4-10H2,1-3H3/t11?,12-,13-,14-,16-,19-,20+/m0/s1
InChIKeyWDDVMNIQUNXONR-CXEGFNPBSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-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

(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646
(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 21139694
(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
(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
(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
(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,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4-(methylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154130926

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 54424560) is (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1C[C@@]2(C)C(=C(Cl)C1=O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WDDVMNIQUNXONR-CXEGFNPBSA-N. The full InChI is InChI=1S/C20H29ClO2/c1-11-10-20(3)14-8-9-19(2)13(6-7-16(19)22)12(14)4-5-15(20)17(21)18(11)23/h11-14,16,22H,4-10H2,1-3H3/t11?,12-,13-,14-,16-,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 336.90 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54424560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).