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

C30H46O10 — CID 162875599

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

3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 162875599) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 162875599
• Molecular Formula: C30H46O10
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.31
• IUPAC Name: 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C30H46O10/c1-15-23(33)25(37-4)24(34)26(39-15)40-17-5-8-27(2)22-19(6-9-29(27,35)12-17)30(36)10-7-18(16-11-21(32)38-14-16)28(30,3)13-20(22)31/h11,15,17-20,22-26,31,33-36H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27-,28-,29+,30+/m1/s1
• InChIKey: IGCZNTHBCXYVIT-GFIIVZISSA-N
• XLogP: 1.20
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 162875599) is 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O.

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

The InChIKey is IGCZNTHBCXYVIT-GFIIVZISSA-N. The full InChI is InChI=1S/C30H46O10/c1-15-23(33)25(37-4)24(34)26(39-15)40-17-5-8-27(2)22-19(6-9-29(27,35)12-17)30(36)10-7-18(16-11-21(32)38-14-16)28(30,3)13-20(22)31/h11,15,17-20,22-26,31,33-36H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27-,28-,29+,30+/m1/s1.

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

3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 566.69 g/mol, XLogP of 1.20, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 162875599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).