3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H42O8 — CID 163022902

About 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163022902) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 163022902
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@]12CC[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)C[C@@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H42O8/c1-28-9-7-17(36-27-26(34)25(33)24(32)22(13-30)37-27)12-16(28)3-4-18-20-6-5-19(15-11-23(31)35-14-15)29(20,2)10-8-21(18)28/h6,11,16-19,21-22,24-27,30,32-34H,3-5,7-10,12-14H2,1-2H3/t16-,17-,18-,19+,21-,22?,24+,25?,26-,27+,28-,29+/m0/s1
• InChIKey: RFLSSMTUPPBUHS-BBTSLSMFSA-N
• XLogP: 2.23
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163022902) is 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)C[C@@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is RFLSSMTUPPBUHS-BBTSLSMFSA-N. The full InChI is InChI=1S/C29H42O8/c1-28-9-7-17(36-27-26(34)25(33)24(32)22(13-30)37-27)12-16(28)3-4-18-20-6-5-19(15-11-23(31)35-14-15)29(20,2)10-8-21(18)28/h6,11,16-19,21-22,24-27,30,32-34H,3-5,7-10,12-14H2,1-2H3/t16-,17-,18-,19+,21-,22?,24+,25?,26-,27+,28-,29+/m0/s1.

What are the key properties of 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 518.65 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163022902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).