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

C21H30ClIO2 — CID 67899072

IUPAC(8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](CCl)C[C@@]2(CI)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H30ClIO2/c1-19-7-5-15(24)9-14(19)3-4-16-17-6-8-20(2,25)21(17,12-23)10-13(11-22)18(16)19/h9,13,16-18,25H,3-8,10-12H2,1-2H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKeyKBMSKPQTTPUYNE-GWXLLEQUSA-N
MW476.83 g/mol
LogP5.15
Rot. Bonds2

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

(8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67899072) has the molecular formula C21H30ClIO2 and a molecular weight of 476.83 g/mol. Its IUPAC name is (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67899072
Molecular FormulaC21H30ClIO2
Molecular Weight476.83 g/mol
Exact Mass476.10
IUPAC Name(8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](CCl)C[C@@]2(CI)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H30ClIO2/c1-19-7-5-15(24)9-14(19)3-4-16-17-6-8-20(2,25)21(17,12-23)10-13(11-22)18(16)19/h9,13,16-18,25H,3-8,10-12H2,1-2H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKeyKBMSKPQTTPUYNE-GWXLLEQUSA-N
XLogP5.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90869966
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(11S,17S)-11,17-dihydroxy-10,11,13,17-tetramethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138501891
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(17R)-17-amino-11-hydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142968379

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67899072) is (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](CCl)C[C@@]2(CI)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KBMSKPQTTPUYNE-GWXLLEQUSA-N. The full InChI is InChI=1S/C21H30ClIO2/c1-19-7-5-15(24)9-14(19)3-4-16-17-6-8-20(2,25)21(17,12-23)10-13(11-22)18(16)19/h9,13,16-18,25H,3-8,10-12H2,1-2H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 476.83 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67899072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).