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

C27H30Cl2O5 — CID 70501426

IUPAC[(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESCC(=O)[C@@]1(OC(=O)c2ccco2)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(Cl)C[C@@]21C
InChIInChI=1S/C27H30Cl2O5/c1-15-12-20-19-8-7-17-13-18(31)9-10-24(17,3)26(19,29)22(28)14-25(20,4)27(15,16(2)30)34-23(32)21-6-5-11-33-21/h5-6,9-11,13,15,19-20,22H,7-8,12,14H2,1-4H3/t15?,19-,20-,22?,24-,25-,26-,27-/m0/s1
InChIKeyDPSZADBSLMJZMC-BLVBMUQOSA-N
MW505.44 g/mol
LogP5.90
Rot. Bonds3

About [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 70501426) has the molecular formula C27H30Cl2O5 and a molecular weight of 505.44 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
PubChem CID70501426
Molecular FormulaC27H30Cl2O5
Molecular Weight505.44 g/mol
Exact Mass504.15
IUPAC Name[(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESCC(=O)[C@@]1(OC(=O)c2ccco2)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(Cl)C[C@@]21C
InChIInChI=1S/C27H30Cl2O5/c1-15-12-20-19-8-7-17-13-18(31)9-10-24(17,3)26(19,29)22(28)14-25(20,4)27(15,16(2)30)34-23(32)21-6-5-11-33-21/h5-6,9-11,13,15,19-20,22H,7-8,12,14H2,1-4H3/t15?,19-,20-,22?,24-,25-,26-,27-/m0/s1
InChIKeyDPSZADBSLMJZMC-BLVBMUQOSA-N
XLogP5.90
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(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
[(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
[(9R,11S,13S,16R,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentylsulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 143531906
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-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 88711893
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-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 88749673
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
[(8S,9R,10S,11S,13S,14S,16R,17R)-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;[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87264863
[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 90021787
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
(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91864512

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 70501426) is [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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,13S,14S,17R)-17-acetyl-9,11-dichloro-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,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC(=O)[C@@]1(OC(=O)c2ccco2)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(Cl)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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 DPSZADBSLMJZMC-BLVBMUQOSA-N. The full InChI is InChI=1S/C27H30Cl2O5/c1-15-12-20-19-8-7-17-13-18(31)9-10-24(17,3)26(19,29)22(28)14-25(20,4)27(15,16(2)30)34-23(32)21-6-5-11-33-21/h5-6,9-11,13,15,19-20,22H,7-8,12,14H2,1-4H3/t15?,19-,20-,22?,24-,25-,26-,27-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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,13S,14S,17R)-17-acetyl-9,11-dichloro-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 505.44 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-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 70501426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).