3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H44O9 — CID 163033989

About 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163033989) has the molecular formula C29H44O9 and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 163033989
• Molecular Formula: C29H44O9
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.30
• IUPAC Name: 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@](O)(C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-18-6-8-26(2)16(12-18)4-5-20-19(26)7-9-27(3)28(34,10-11-29(20,27)35)17-13-21(30)36-14-17/h13,15-16,18-20,22-25,31-35H,4-12,14H2,1-3H3/t15-,16+,18+,19+,20-,22-,23-,24-,25+,26+,27-,28+,29+/m1/s1
• InChIKey: VEFRZHOGPMLILB-MIGXXAOISA-N
• XLogP: 1.57
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163033989) is 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@](O)(C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is VEFRZHOGPMLILB-MIGXXAOISA-N. The full InChI is InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-18-6-8-26(2)16(12-18)4-5-20-19(26)7-9-27(3)28(34,10-11-29(20,27)35)17-13-21(30)36-14-17/h13,15-16,18-20,22-25,31-35H,4-12,14H2,1-3H3/t15-,16+,18+,19+,20-,22-,23-,24-,25+,26+,27-,28+,29+/m1/s1.

What are the key properties of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 536.66 g/mol, XLogP of 1.57, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163033989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).