3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid

C27H30Cl2O6 — CID 90373744

IUPAC3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(C(=O)CCl)c1ccoc1C(=O)O
InChIInChI=1S/C27H30Cl2O6/c1-14-10-19-17-5-4-15-11-16(30)6-8-24(15,2)27(17,29)20(31)12-25(19,3)26(14,21(32)13-28)18-7-9-35-22(18)23(33)34/h6-9,11,14,17,19-20,31H,4-5,10,12-13H2,1-3H3,(H,33,34)/t14-,17+,19+,20+,24+,25+,26+,27+/m1/s1
InChIKeyWBXGPUDAZREVBR-NQVAXBOFSA-N
MW521.44 g/mol
LogP4.91
Rot. Bonds4

About 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid

3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid (PubChem CID 90373744) has the molecular formula C27H30Cl2O6 and a molecular weight of 521.44 g/mol. Its IUPAC name is 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid
PubChem CID90373744
Molecular FormulaC27H30Cl2O6
Molecular Weight521.44 g/mol
Exact Mass520.14
IUPAC Name3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(C(=O)CCl)c1ccoc1C(=O)O
InChIInChI=1S/C27H30Cl2O6/c1-14-10-19-17-5-4-15-11-16(30)6-8-24(15,2)27(17,29)20(31)12-25(19,3)26(14,21(32)13-28)18-7-9-35-22(18)23(33)34/h6-9,11,14,17,19-20,31H,4-5,10,12-13H2,1-3H3,(H,33,34)/t14-,17+,19+,20+,24+,25+,26+,27+/m1/s1
InChIKeyWBXGPUDAZREVBR-NQVAXBOFSA-N
XLogP4.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid with MolForge

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Related Compounds

acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
17-(2-aminoacetyl)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 59223631
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 22827688
[(8S,9S,10S,11R,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 51397103
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 86292012
[(9R,10S,11S,13S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-deuteriooxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 25255530
(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
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 95162347
N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide
CID 59223636
(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 45358402

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid?
The IUPAC name of 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid (CID 90373744) is 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(C(=O)CCl)c1ccoc1C(=O)O.
What is the InChIKey of 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid?
The InChIKey is WBXGPUDAZREVBR-NQVAXBOFSA-N. The full InChI is InChI=1S/C27H30Cl2O6/c1-14-10-19-17-5-4-15-11-16(30)6-8-24(15,2)27(17,29)20(31)12-25(19,3)26(14,21(32)13-28)18-7-9-35-22(18)23(33)34/h6-9,11,14,17,19-20,31H,4-5,10,12-13H2,1-3H3,(H,33,34)/t14-,17+,19+,20+,24+,25+,26+,27+/m1/s1.
What are the key properties of 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid?
3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid has a molecular weight of 521.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid is sourced from PubChem (CID 90373744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).