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

C51H82O23 — CID 118018133

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

(8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 118018133) has the molecular formula C51H82O23 and a molecular weight of 1063.19 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 118018133
• Molecular Formula: C51H82O23
• Molecular Weight: 1063.19 g/mol
• Exact Mass: 1062.52
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• SMILES: CC1O[C@@H](O[C@H]2C(O)[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)C(CO)O[C@H]2OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC(=O)[C@H]([C@H](C)C(=O)CC[C@@H](C)CO[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O)[C@@]5(C)CC[C@@H]43)C2)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C51H82O23/c1-20(19-67-46-40(63)38(61)35(58)30(16-52)70-46)6-9-28(55)21(2)33-29(56)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)69-49-45(74-47-41(64)37(60)34(57)22(3)68-47)43(66)44(32(18-54)72-49)73-48-42(65)39(62)36(59)31(17-53)71-48/h7,20-22,24-27,30-49,52-54,57-66H,6,8-19H2,1-5H3/t20-,21-,22?,24?,25-,26+,27+,30?,31?,32?,33+,34+,35-,36-,37?,38?,39?,40+,41+,42+,43?,44-,45+,46-,47+,48+,49-,50+,51+/m1/s1
• InChIKey: LDZDNEIWXPGLTP-LWYUGONNSA-N
• XLogP: -2.96
• TPSA: 370.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.19
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	13
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 (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 118018133) is (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is CC1O[C@@H](O[C@H]2C(O)[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)C(CO)O[C@H]2OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC(=O)[C@H]([C@H](C)C(=O)CC[C@@H](C)CO[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O)[C@@]5(C)CC[C@@H]43)C2)[C@@H](O)C(O)[C@H]1O.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is LDZDNEIWXPGLTP-LWYUGONNSA-N. The full InChI is InChI=1S/C51H82O23/c1-20(19-67-46-40(63)38(61)35(58)30(16-52)70-46)6-9-28(55)21(2)33-29(56)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)69-49-45(74-47-41(64)37(60)34(57)22(3)68-47)43(66)44(32(18-54)72-49)73-48-42(65)39(62)36(59)31(17-53)71-48/h7,20-22,24-27,30-49,52-54,57-66H,6,8-19H2,1-5H3/t20-,21-,22?,24?,25-,26+,27+,30?,31?,32?,33+,34+,35-,36-,37?,38?,39?,40+,41+,42+,43?,44-,45+,46-,47+,48+,49-,50+,51+/m1/s1.

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

(8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 1063.19 g/mol, XLogP of -2.96, 17 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-3-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S,6R)-6-methyl-3-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 118018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).