(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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one

C34H47F5O5S — CID 148904827

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-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one (PubChem CID 148904827) has the molecular formula C34H47F5O5S and a molecular weight of 662.80 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-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one
• PubChem CID: 148904827
• Molecular Formula: C34H47F5O5S
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.31
• 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-(2,3,4,5,6-pentafluorophenyl)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)c4c(F)c(F)c(F)c(F)c4F)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C34H47F5O5S/c1-5-20-24-15-18(40)11-13-34(24,4)23-12-14-33(3)21(9-10-22(33)25(23)31(20)42)17(2)7-6-8-19(41)16-45(43,44)32-29(38)27(36)26(35)28(37)30(32)39/h17-18,20-25,31,40,42H,5-16H2,1-4H3/t17-,18-,20-,21-,22+,23+,24+,25+,31-,33-,34-/m1/s1
• InChIKey: PHMFRGGWOUBIMR-BOJWOCOTSA-N
• XLogP: 7.16
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one (CID 148904827) 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-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)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)c4c(F)c(F)c(F)c(F)c4F)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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one?

The InChIKey is PHMFRGGWOUBIMR-BOJWOCOTSA-N. The full InChI is InChI=1S/C34H47F5O5S/c1-5-20-24-15-18(40)11-13-34(24,4)23-12-14-33(3)21(9-10-22(33)25(23)31(20)42)17(2)7-6-8-19(41)16-45(43,44)32-29(38)27(36)26(35)28(37)30(32)39/h17-18,20-25,31,40,42H,5-16H2,1-4H3/t17-,18-,20-,21-,22+,23+,24+,25+,31-,33-,34-/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-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one has a molecular weight of 662.80 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one is sourced from PubChem (CID 148904827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).