(3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

C59H98O25 — CID 166673163

About (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

(3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 166673163) has the molecular formula C59H98O25 and a molecular weight of 1207.41 g/mol. Its IUPAC name is (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• PubChem CID: 166673163
• Molecular Formula: C59H98O25
• Molecular Weight: 1207.41 g/mol
• Exact Mass: 1206.64
• IUPAC Name: (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)C(C6O[C@H](CO)[C@@H](O)C[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C59H98O25/c1-25(9-13-40(56(4,5)75)83-54-50(84-53-48(74)45(71)42(68)35(22-62)80-53)46(72)43(69)36(81-54)24-77-51-32(66)17-26(63)23-76-51)27-15-16-57(6)37-12-10-28-29(59(37,8)38(67)19-58(27,57)7)11-14-39(55(28,2)3)82-52-47(73)44(70)41(34(21-61)79-52)49-31(65)18-30(64)33(20-60)78-49/h10,25-27,29-37,39-54,60-66,68-75H,9,11-24H2,1-8H3/t25-,26+,27?,29?,30+,31-,32-,33-,34-,35+,36-,37?,39+,40-,41?,42+,43-,44+,45-,46+,47-,48+,49?,50-,51+,52+,53-,54+,57+,58-,59+/m1/s1
• InChIKey: WHWYXCWSRYFQIE-UXLQSDOKSA-N
• XLogP: -2.23
• TPSA: 403.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.41
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The IUPAC name of (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 166673163) is (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The canonical SMILES for (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)C(C6O[C@H](CO)[C@@H](O)C[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The InChIKey is WHWYXCWSRYFQIE-UXLQSDOKSA-N. The full InChI is InChI=1S/C59H98O25/c1-25(9-13-40(56(4,5)75)83-54-50(84-53-48(74)45(71)42(68)35(22-62)80-53)46(72)43(69)36(81-54)24-77-51-32(66)17-26(63)23-76-51)27-15-16-57(6)37-12-10-28-29(59(37,8)38(67)19-58(27,57)7)11-14-39(55(28,2)3)82-52-47(73)44(70)41(34(21-61)79-52)49-31(65)18-30(64)33(20-60)78-49/h10,25-27,29-37,39-54,60-66,68-75H,9,11-24H2,1-8H3/t25-,26+,27?,29?,30+,31-,32-,33-,34-,35+,36-,37?,39+,40-,41?,42+,43-,44+,45-,46+,47-,48+,49?,50-,51+,52+,53-,54+,57+,58-,59+/m1/s1.

What are the key properties of (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

(3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 1207.41 g/mol, XLogP of -2.23, 18 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9R,13R,14S)-3-[(2R,3R,4S,6S)-5-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 166673163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).