(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

C32H56O10 — CID 162848049

About (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (PubChem CID 162848049) has the molecular formula C32H56O10 and a molecular weight of 600.79 g/mol. Its IUPAC name is (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.

Molecular Properties

• Compound Name: (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
• PubChem CID: 162848049
• Molecular Formula: C32H56O10
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.39
• IUPAC Name: (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
• SMILES: C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H56O10/c1-16(14-41-29-27(39)26(38)22(36)15-42-29)6-5-7-17(2)18-12-20(34)28-30(18,3)11-9-23-31(4)10-8-19(33)25(37)24(31)21(35)13-32(23,28)40/h16-29,33-40H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-/m0/s1
• InChIKey: ZKFXESAHRQNMSO-XLMUYADLSA-N
• XLogP: 0.93
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?

The IUPAC name of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (CID 162848049) is (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.

What is the SMILES notation for (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?

The canonical SMILES for (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?

The InChIKey is ZKFXESAHRQNMSO-XLMUYADLSA-N. The full InChI is InChI=1S/C32H56O10/c1-16(14-41-29-27(39)26(38)22(36)15-42-29)6-5-7-17(2)18-12-20(34)28-30(18,3)11-9-23-31(4)10-8-19(33)25(37)24(31)21(35)13-32(23,28)40/h16-29,33-40H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-/m0/s1.

What are the key properties of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?

(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol has a molecular weight of 600.79 g/mol, XLogP of 0.93, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is sourced from PubChem (CID 162848049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).