3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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

C30H46O8 — CID 154828409

About 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 154828409) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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: 154828409
• Molecular Formula: C30H46O8
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.32
• IUPAC Name: 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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: COC1C[C@H](O[C@@H]2CC[C@@]3(C)C4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)C4CC[C@@]3(O)C2)OC(C)[C@@H]1O
• InChI: InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17?,19-,20-,21?,22?,23?,25+,26+,27+,28+,29-,30-/m1/s1
• InChIKey: XRWQBDJPMXRDOQ-OOZNWTEISA-N
• XLogP: 3.25
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 154828409) is 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 COC1C[C@H](O[C@@H]2CC[C@@]3(C)C4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)C4CC[C@@]3(O)C2)OC(C)[C@@H]1O.

What is the InChIKey of 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 XRWQBDJPMXRDOQ-OOZNWTEISA-N. The full InChI is InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17?,19-,20-,21?,22?,23?,25+,26+,27+,28+,29-,30-/m1/s1.

What are the key properties of 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 534.69 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5R,10S,13S,14R,17R)-5,14-dihydroxy-3-[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 154828409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).