(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol

C106H191N3O3 — CID 158766399

About (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (PubChem CID 158766399) has the molecular formula C106H191N3O3 and a molecular weight of 1555.71 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

Molecular Properties

• Compound Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
• PubChem CID: 158766399
• Molecular Formula: C106H191N3O3
• Molecular Weight: 1555.71 g/mol
• Exact Mass: 1554.49
• IUPAC Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
• SMILES: CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](C)[C@]12C.C[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](C)[C@@H]1[C@@H]2C[C@H](C)[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12.C[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](C)[C@@H]1[C@@H]2C[C@H](C)[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12.C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C
• InChI: InChI=1S/C28H50.2C27H48O.C24H45N3O/c1-8-9-10-19(3)23-11-12-24-26-20(4)16-22-15-18(2)13-14-27(22,6)25(26)17-21(5)28(23,24)7;2*1-17-11-12-26(5)21(14-17)15-19(3)25-23-10-9-22(18(2)8-7-13-28)27(23,6)20(4)16-24(25)26;1-14(5-4-10-28)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h18-26H,8-17H2,1-7H3;2*17-25,28H,7-16H2,1-6H3;14-22,28H,4-13,25-27H2,1-3H3/t18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28-;2*17-,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-;14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1111/s1
• InChIKey: IPHVHRAMEYCYHL-BGDYCRIGSA-N
• XLogP: 26.22
• TPSA: 138.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.71
LogP ≤ 5	26.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

The IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (CID 158766399) is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

What is the SMILES notation for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

The canonical SMILES for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](C)[C@]12C.C[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](C)[C@@H]1[C@@H]2C[C@H](C)[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12.C[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](C)[C@@H]1[C@@H]2C[C@H](C)[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12.C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](N)[C@]12C.

What is the InChIKey of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

The InChIKey is IPHVHRAMEYCYHL-BGDYCRIGSA-N. The full InChI is InChI=1S/C28H50.2C27H48O.C24H45N3O/c1-8-9-10-19(3)23-11-12-24-26-20(4)16-22-15-18(2)13-14-27(22,6)25(26)17-21(5)28(23,24)7;2*1-17-11-12-26(5)21(14-17)15-19(3)25-23-10-9-22(18(2)8-7-13-28)27(23,6)20(4)16-24(25)26;1-14(5-4-10-28)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h18-26H,8-17H2,1-7H3;2*17-25,28H,7-16H2,1-6H3;14-22,28H,4-13,25-27H2,1-3H3/t18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28-;2*17-,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-;14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1111/s1.

What are the key properties of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol has a molecular weight of 1555.71 g/mol, XLogP of 26.22, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;bis((4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol);(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triamino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is sourced from PubChem (CID 158766399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).