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

C54H90O23 — CID 163003378

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

(3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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 163003378) has the molecular formula C54H90O23 and a molecular weight of 1107.29 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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: 163003378
• Molecular Formula: C54H90O23
• Molecular Weight: 1107.29 g/mol
• Exact Mass: 1106.59
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C)C(=O)C[C@]4(C)[C@@H]([C@@H](C)CC[C@H](O)C(C)(C)O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)C3(C)C)O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C54H90O23/c1-22(10-14-31(57)51(5,6)77-48-44(69)40(65)37(62)29(74-48)21-70-46-42(67)39(64)35(60)27(19-55)72-46)24-16-17-52(7)30-13-11-25-26(54(30,9)32(58)18-53(24,52)8)12-15-33(50(25,3)4)75-49-45(41(66)36(61)28(20-56)73-49)76-47-43(68)38(63)34(59)23(2)71-47/h11,22-24,26-31,33-49,55-57,59-69H,10,12-21H2,1-9H3/t22-,23-,24+,26+,27-,28+,29+,30-,31-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42+,43-,44+,45+,46+,47-,48-,49-,52-,53+,54+/m0/s1
• InChIKey: GDJOCHKMJOSUGR-UJIIMRRWSA-N
• XLogP: -2.00
• TPSA: 374.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.29
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 163003378) is (3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C)C(=O)C[C@]4(C)[C@@H]([C@@H](C)CC[C@H](O)C(C)(C)O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)C3(C)C)O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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 GDJOCHKMJOSUGR-UJIIMRRWSA-N. The full InChI is InChI=1S/C54H90O23/c1-22(10-14-31(57)51(5,6)77-48-44(69)40(65)37(62)29(74-48)21-70-46-42(67)39(64)35(60)27(19-55)72-46)24-16-17-52(7)30-13-11-25-26(54(30,9)32(58)18-53(24,52)8)12-15-33(50(25,3)4)75-49-45(41(66)36(61)28(20-56)73-49)76-47-43(68)38(63)34(59)23(2)71-47/h11,22-24,26-31,33-49,55-57,59-69H,10,12-21H2,1-9H3/t22-,23-,24+,26+,27-,28+,29+,30-,31-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42+,43-,44+,45+,46+,47-,48-,49-,52-,53+,54+/m0/s1.

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

(3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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 1107.29 g/mol, XLogP of -2.00, 16 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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 163003378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).