(4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide

C60H88N2O8S — CID 125125485

About (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide

(4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide (PubChem CID 125125485) has the molecular formula C60H88N2O8S and a molecular weight of 997.44 g/mol. Its IUPAC name is (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide.

Molecular Properties

• Compound Name: (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide
• PubChem CID: 125125485
• Molecular Formula: C60H88N2O8S
• Molecular Weight: 997.44 g/mol
• Exact Mass: 996.63
• IUPAC Name: (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide
• SMILES: C[C@@H](CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@@]43C)cc2)cc1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C
• InChI: InChI=1S/C60H88N2O8S/c1-35(47-21-23-49-45-19-9-37-31-41(63)27-29-57(37,3)51(45)33-53(65)59(47,49)5)7-25-55(67)61-39-11-15-43(16-12-39)71(69,70)44-17-13-40(14-18-44)62-56(68)26-8-36(2)48-22-24-50-46-20-10-38-32-42(64)28-30-58(38,4)52(46)34-54(66)60(48,50)6/h11-18,35-38,41-42,45-54,63-66H,7-10,19-34H2,1-6H3,(H,61,67)(H,62,68)/t35-,36-,37-,38-,41-,42-,45-,46+,47-,48-,49+,50+,51+,52+,53-,54+,57-,58-,59+,60+/m0/s1
• InChIKey: VGZUHLAPUBIELK-IUOMSPQPSA-N
• XLogP: 11.21
• TPSA: 173.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.44
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide?

The IUPAC name of (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide (CID 125125485) is (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide.

What is the SMILES notation for (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide?

The canonical SMILES for (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide is C[C@@H](CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@@]43C)cc2)cc1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C.

What is the InChIKey of (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide?

The InChIKey is VGZUHLAPUBIELK-IUOMSPQPSA-N. The full InChI is InChI=1S/C60H88N2O8S/c1-35(47-21-23-49-45-19-9-37-31-41(63)27-29-57(37,3)51(45)33-53(65)59(47,49)5)7-25-55(67)61-39-11-15-43(16-12-39)71(69,70)44-17-13-40(14-18-44)62-56(68)26-8-36(2)48-22-24-50-46-20-10-38-32-42(64)28-30-58(38,4)52(46)34-54(66)60(48,50)6/h11-18,35-38,41-42,45-54,63-66H,7-10,19-34H2,1-6H3,(H,61,67)(H,62,68)/t35-,36-,37-,38-,41-,42-,45-,46+,47-,48-,49+,50+,51+,52+,53-,54+,57-,58-,59+,60+/m0/s1.

What are the key properties of (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide?

(4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide has a molecular weight of 997.44 g/mol, XLogP of 11.21, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3S,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-[4-[4-[[(4S)-4-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,12-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]pentanoyl]amino]phenyl]sulfonylphenyl]pentanamide is sourced from PubChem (CID 125125485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).