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

C32H44O11 — CID 162846050

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

[(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 162846050) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 162846050
• Molecular Formula: C32H44O11
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.29
• IUPAC Name: [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
• InChI: InChI=1S/C32H44O11/c1-16(34)41-22-13-32(39)21-6-5-18-12-19(42-29-28(38)27(37)26(36)23(14-33)43-29)8-10-30(18,2)20(21)9-11-31(32,3)25(22)17-4-7-24(35)40-15-17/h4,7,12,15,19-23,25-29,33,36-39H,5-6,8-11,13-14H2,1-3H3/t19-,20-,21+,22+,23+,25-,26+,27-,28+,29+,30+,31+,32-/m0/s1
• InChIKey: YNJFTCNGKDLURQ-KKCVIFLDSA-N
• XLogP: 1.53
• TPSA: 176.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The IUPAC name of [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 162846050) is [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.

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

The canonical SMILES for [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1.

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

The InChIKey is YNJFTCNGKDLURQ-KKCVIFLDSA-N. The full InChI is InChI=1S/C32H44O11/c1-16(34)41-22-13-32(39)21-6-5-18-12-19(42-29-28(38)27(37)26(36)23(14-33)43-29)8-10-30(18,2)20(21)9-11-31(32,3)25(22)17-4-7-24(35)40-15-17/h4,7,12,15,19-23,25-29,33,36-39H,5-6,8-11,13-14H2,1-3H3/t19-,20-,21+,22+,23+,25-,26+,27-,28+,29+,30+,31+,32-/m0/s1.

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

[(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 604.69 g/mol, XLogP of 1.53, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 162846050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).