(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one

C38H55NO5S2 — CID 159529569

About (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one

(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one (PubChem CID 159529569) has the molecular formula C38H55NO5S2 and a molecular weight of 669.99 g/mol. Its IUPAC name is (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one.

Molecular Properties

• Compound Name: (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one
• PubChem CID: 159529569
• Molecular Formula: C38H55NO5S2
• Molecular Weight: 669.99 g/mol
• Exact Mass: 669.35
• IUPAC Name: (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(-c5csc(C)n5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C38H55NO5S2/c1-6-29-33-20-26(40)16-18-38(33,5)32-17-19-37(4)30(14-15-31(37)35(32)36(29)42)23(2)8-7-9-27(41)22-46(43,44)28-12-10-25(11-13-28)34-21-45-24(3)39-34/h10-13,21,23,26,29-33,35-36,40,42H,6-9,14-20,22H2,1-5H3/t23-,26-,29-,30-,31+,32+,33+,35+,36-,37-,38-/m1/s1
• InChIKey: VNIDEJPCFWYAQP-PDWRRXNASA-N
• XLogP: 7.89
• TPSA: 104.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.99
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one?

The IUPAC name of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one (CID 159529569) is (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one.

What is the SMILES notation for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one?

The canonical SMILES for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(-c5csc(C)n5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one?

The InChIKey is VNIDEJPCFWYAQP-PDWRRXNASA-N. The full InChI is InChI=1S/C38H55NO5S2/c1-6-29-33-20-26(40)16-18-38(33,5)32-17-19-37(4)30(14-15-31(37)35(32)36(29)42)23(2)8-7-9-27(41)22-46(43,44)28-12-10-25(11-13-28)34-21-45-24(3)39-34/h10-13,21,23,26,29-33,35-36,40,42H,6-9,14-20,22H2,1-5H3/t23-,26-,29-,30-,31+,32+,33+,35+,36-,37-,38-/m1/s1.

What are the key properties of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one?

(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one has a molecular weight of 669.99 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one is sourced from PubChem (CID 159529569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).