(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C30H34ClFO6 — CID 88831270

IUPAC(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](OCC4(c5ccccc5)CO4)[C@](O)(C(=O)CCl)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C30H34ClFO6/c1-26-11-10-20(33)12-19(26)8-9-21-22-13-25(37-16-28(17-38-28)18-6-4-3-5-7-18)30(36,24(35)15-31)27(22,2)14-23(34)29(21,26)32/h3-7,10-12,21-23,25,34,36H,8-9,13-17H2,1-2H3/t21-,22-,23-,25+,26-,27-,28?,29?,30+/m0/s1
InChIKeySNLWZWBTLNNPGI-UEPUTOBPSA-N
MW545.05 g/mol
LogP3.82
Rot. Bonds6

About (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88831270) has the molecular formula C30H34ClFO6 and a molecular weight of 545.05 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID88831270
Molecular FormulaC30H34ClFO6
Molecular Weight545.05 g/mol
Exact Mass544.20
IUPAC Name(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](OCC4(c5ccccc5)CO4)[C@](O)(C(=O)CCl)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C30H34ClFO6/c1-26-11-10-20(33)12-19(26)8-9-21-22-13-25(37-16-28(17-38-28)18-6-4-3-5-7-18)30(36,24(35)15-31)27(22,2)14-23(34)29(21,26)32/h3-7,10-12,21-23,25,34,36H,8-9,13-17H2,1-2H3/t21-,22-,23-,25+,26-,27-,28?,29?,30+/m0/s1
InChIKeySNLWZWBTLNNPGI-UEPUTOBPSA-N
XLogP3.82
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.05
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831006
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
[2-[(8S,9R,10R,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172873946
(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 139474255
[(8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13325673
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6452518
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703

Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88831270) is (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](OCC4(c5ccccc5)CO4)[C@](O)(C(=O)CCl)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SNLWZWBTLNNPGI-UEPUTOBPSA-N. The full InChI is InChI=1S/C30H34ClFO6/c1-26-11-10-20(33)12-19(26)8-9-21-22-13-25(37-16-28(17-38-28)18-6-4-3-5-7-18)30(36,24(35)15-31)27(22,2)14-23(34)29(21,26)32/h3-7,10-12,21-23,25,34,36H,8-9,13-17H2,1-2H3/t21-,22-,23-,25+,26-,27-,28?,29?,30+/m0/s1.
What are the key properties of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 545.05 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88831270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).