CID 71659090

C42H47NO3S — CID 71659090

IUPAC—
SMILESCc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)c3cccc4cccc2c34)[C@@]12C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1(C)C2=O
InChIInChI=1S/C42H47NO3S/c1-24-8-4-5-11-28(24)36-34-22-47-23-43(34)42(32-13-7-10-25-9-6-12-30(35(25)32)37(42)45)41(36)21-33-29-15-14-26-20-27(44)16-18-39(26,2)31(29)17-19-40(33,3)38(41)46/h4-13,26-27,29,31,33-34,36,44H,14-23H2,1-3H3/t26-,27-,29+,31-,33-,34-,36-,39-,40-,41-,42-/m0/s1
InChIKeyLSGNAXOOKWGAQK-NSKSNBIZSA-N
MW645.91 g/mol
LogP8.28
Rot. Bonds1

About CID 71659090

CID 71659090 (PubChem CID 71659090) has the molecular formula C42H47NO3S and a molecular weight of 645.91 g/mol.

Molecular Properties

Compound NameCID 71659090
PubChem CID71659090
Molecular FormulaC42H47NO3S
Molecular Weight645.91 g/mol
Exact Mass645.33
IUPAC Name—
SMILESCc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)c3cccc4cccc2c34)[C@@]12C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1(C)C2=O
InChIInChI=1S/C42H47NO3S/c1-24-8-4-5-11-28(24)36-34-22-47-23-43(34)42(32-13-7-10-25-9-6-12-30(35(25)32)37(42)45)41(36)21-33-29-15-14-26-20-27(44)16-18-39(26,2)31(29)17-19-40(33,3)38(41)46/h4-13,26-27,29,31,33-34,36,44H,14-23H2,1-3H3/t26-,27-,29+,31-,33-,34-,36-,39-,40-,41-,42-/m0/s1
InChIKeyLSGNAXOOKWGAQK-NSKSNBIZSA-N
XLogP8.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71659088
CID 71659088
(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,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,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,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
(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
(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,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376751
(3R,5S,8S,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 20758703
(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 71659090?
The IUPAC name of CID 71659090 (CID 71659090) is not available.
What is the SMILES notation for CID 71659090?
The canonical SMILES for CID 71659090 is Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)c3cccc4cccc2c34)[C@@]12C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1(C)C2=O.
What is the InChIKey of CID 71659090?
The InChIKey is LSGNAXOOKWGAQK-NSKSNBIZSA-N. The full InChI is InChI=1S/C42H47NO3S/c1-24-8-4-5-11-28(24)36-34-22-47-23-43(34)42(32-13-7-10-25-9-6-12-30(35(25)32)37(42)45)41(36)21-33-29-15-14-26-20-27(44)16-18-39(26,2)31(29)17-19-40(33,3)38(41)46/h4-13,26-27,29,31,33-34,36,44H,14-23H2,1-3H3/t26-,27-,29+,31-,33-,34-,36-,39-,40-,41-,42-/m0/s1.
What are the key properties of CID 71659090?
CID 71659090 has a molecular weight of 645.91 g/mol, XLogP of 8.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71659090 is sourced from PubChem (CID 71659090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).