[(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

C31H39ClO6S — CID 143531906

IUPAC[(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
SMILESCCCCCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H39ClO6S/c1-5-6-7-15-39-27(36)31(38-26(35)24-9-8-14-37-24)19(2)16-23-22-11-10-20-17-21(33)12-13-28(20,3)30(22,32)25(34)18-29(23,31)4/h8-9,12-14,17,19,22-23,25,34H,5-7,10-11,15-16,18H2,1-4H3/t19-,22?,23?,25+,28?,29+,30+,31+/m1/s1
InChIKeyIFSDHNBNYCYTKO-FUAZVBQOSA-N
MW575.17 g/mol
LogP6.51
Rot. Bonds7

About [(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

[(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 (PubChem CID 143531906) has the molecular formula C31H39ClO6S and a molecular weight of 575.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143531906
Molecular FormulaC31H39ClO6S
Molecular Weight575.17 g/mol
Exact Mass574.22
IUPAC Name[(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
SMILESCCCCCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H39ClO6S/c1-5-6-7-15-39-27(36)31(38-26(35)24-9-8-14-37-24)19(2)16-23-22-11-10-20-17-21(33)12-13-28(20,3)30(22,32)25(34)18-29(23,31)4/h8-9,12-14,17,19,22-23,25,34H,5-7,10-11,15-16,18H2,1-4H3/t19-,22?,23?,25+,28?,29+,30+,31+/m1/s1
InChIKeyIFSDHNBNYCYTKO-FUAZVBQOSA-N
XLogP6.51
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.17
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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
[(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,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
CID 22813729
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is IFSDHNBNYCYTKO-FUAZVBQOSA-N. The full InChI is InChI=1S/C31H39ClO6S/c1-5-6-7-15-39-27(36)31(38-26(35)24-9-8-14-37-24)19(2)16-23-22-11-10-20-17-21(33)12-13-28(20,3)30(22,32)25(34)18-29(23,31)4/h8-9,12-14,17,19,22-23,25,34H,5-7,10-11,15-16,18H2,1-4H3/t19-,22?,23?,25+,28?,29+,30+,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 575.17 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143531906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).