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

C21H31ClO3 — CID 69348820

IUPAC(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(CCl)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C21H31ClO3/c1-20-9-12(11-22)16(23)8-13(20)4-5-14-15-6-7-18(25-3)21(15,2)10-17(24)19(14)20/h8,12,14-15,17-19,24H,4-7,9-11H2,1-3H3/t12?,14-,15-,17-,18+,19+,20-,21-/m0/s1
InChIKeyYVVDTRJZKKZGHE-ZFANDJBDSA-N
MW366.93 g/mol
LogP3.97
Rot. Bonds2

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

(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 69348820) has the molecular formula C21H31ClO3 and a molecular weight of 366.93 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID69348820
Molecular FormulaC21H31ClO3
Molecular Weight366.93 g/mol
Exact Mass366.20
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(CCl)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C21H31ClO3/c1-20-9-12(11-22)16(23)8-13(20)4-5-14-15-6-7-18(25-3)21(15,2)10-17(24)19(14)20/h8,12,14-15,17-19,24H,4-7,9-11H2,1-3H3/t12?,14-,15-,17-,18+,19+,20-,21-/m0/s1
InChIKeyYVVDTRJZKKZGHE-ZFANDJBDSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69348714
3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]propanoic acid
CID 91570861
(2S,8R,9S,10R,13S,14S,17S)-2-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10471150
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54107800
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
CID 142985410

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 69348820) is (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CO[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(CCl)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YVVDTRJZKKZGHE-ZFANDJBDSA-N. The full InChI is InChI=1S/C21H31ClO3/c1-20-9-12(11-22)16(23)8-13(20)4-5-14-15-6-7-18(25-3)21(15,2)10-17(24)19(14)20/h8,12,14-15,17-19,24H,4-7,9-11H2,1-3H3/t12?,14-,15-,17-,18+,19+,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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 366.93 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-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 69348820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).