[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

C27H32Cl2O6 — CID 73441671

IUPAC[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
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(OC(=O)c1ccco1)C(O)CCl
InChIInChI=1S/C27H32Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21-22,31-32H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,22?,24+,25+,26+,27+/m1/s1
InChIKeyBCMMCIDTCCHLHS-PPXAUOHXSA-N
MW523.45 g/mol
LogP4.66
Rot. Bonds4

About [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 73441671) has the molecular formula C27H32Cl2O6 and a molecular weight of 523.45 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
PubChem CID73441671
Molecular FormulaC27H32Cl2O6
Molecular Weight523.45 g/mol
Exact Mass522.16
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
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(OC(=O)c1ccco1)C(O)CCl
InChIInChI=1S/C27H32Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21-22,31-32H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,22?,24+,25+,26+,27+/m1/s1
InChIKeyBCMMCIDTCCHLHS-PPXAUOHXSA-N
XLogP4.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-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 73441671) is [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate 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(OC(=O)c1ccco1)C(O)CCl.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The InChIKey is BCMMCIDTCCHLHS-PPXAUOHXSA-N. The full InChI is InChI=1S/C27H32Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21-22,31-32H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,22?,24+,25+,26+,27+/m1/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloro-1-hydroxyethyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 73441671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).