CID 71659088

C42H47NO4S — CID 71659088

IUPAC—
SMILESCOc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)c4cccc5cccc3c45)[C@@]23C[C@H]2[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]2(C)C3=O)cc1
InChIInChI=1S/C42H47NO4S/c1-39-18-16-27(44)20-26(39)12-15-29-31(39)17-19-40(2)33(29)21-41(38(40)46)36(25-10-13-28(47-3)14-11-25)34-22-48-23-43(34)42(41)32-9-5-7-24-6-4-8-30(35(24)32)37(42)45/h4-11,13-14,26-27,29,31,33-34,36,44H,12,15-23H2,1-3H3/t26-,27-,29+,31-,33-,34-,36-,39-,40-,41-,42-/m0/s1
InChIKeyXSBMWTUZFVHZRG-NSKSNBIZSA-N
MW661.91 g/mol
LogP7.98
Rot. Bonds2

About CID 71659088

CID 71659088 (PubChem CID 71659088) has the molecular formula C42H47NO4S and a molecular weight of 661.91 g/mol.

Molecular Properties

Compound NameCID 71659088
PubChem CID71659088
Molecular FormulaC42H47NO4S
Molecular Weight661.91 g/mol
Exact Mass661.32
IUPAC Name—
SMILESCOc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)c4cccc5cccc3c45)[C@@]23C[C@H]2[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]2(C)C3=O)cc1
InChIInChI=1S/C42H47NO4S/c1-39-18-16-27(44)20-26(39)12-15-29-31(39)17-19-40(2)33(29)21-41(38(40)46)36(25-10-13-28(47-3)14-11-25)34-22-48-23-43(34)42(41)32-9-5-7-24-6-4-8-30(35(24)32)37(42)45/h4-11,13-14,26-27,29,31,33-34,36,44H,12,15-23H2,1-3H3/t26-,27-,29+,31-,33-,34-,36-,39-,40-,41-,42-/m0/s1
InChIKeyXSBMWTUZFVHZRG-NSKSNBIZSA-N
XLogP7.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.91
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze CID 71659088 with MolForge

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

Launch Full Analysis

Related Compounds

CID 71659090
CID 71659090
(3S,5S,8S,9R,10S,13S,14R,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897220
(3S,5S,8R,9S,10S,13S,14S,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171352913
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S,8R,9S,10S,13S,14S)-17-chloro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101226170

Frequently Asked Questions

What is the IUPAC name of CID 71659088?
The IUPAC name of CID 71659088 (CID 71659088) is not available.
What is the SMILES notation for CID 71659088?
The canonical SMILES for CID 71659088 is COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)c4cccc5cccc3c45)[C@@]23C[C@H]2[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]2(C)C3=O)cc1.
What is the InChIKey of CID 71659088?
The InChIKey is XSBMWTUZFVHZRG-NSKSNBIZSA-N. The full InChI is InChI=1S/C42H47NO4S/c1-39-18-16-27(44)20-26(39)12-15-29-31(39)17-19-40(2)33(29)21-41(38(40)46)36(25-10-13-28(47-3)14-11-25)34-22-48-23-43(34)42(41)32-9-5-7-24-6-4-8-30(35(24)32)37(42)45/h4-11,13-14,26-27,29,31,33-34,36,44H,12,15-23H2,1-3H3/t26-,27-,29+,31-,33-,34-,36-,39-,40-,41-,42-/m0/s1.
What are the key properties of CID 71659088?
CID 71659088 has a molecular weight of 661.91 g/mol, XLogP of 7.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71659088 is sourced from PubChem (CID 71659088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).