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

C36H56O13 — CID 25735

About 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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 25735) has the molecular formula C36H56O13 and a molecular weight of 696.83 g/mol. Its IUPAC name is 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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: 25735
• Molecular Formula: C36H56O13
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.37
• IUPAC Name: 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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(O)[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(CO[C@@H]2C(O)C[C@@H](O)OC2C)[C@H]1O
• InChI: InChI=1S/C36H56O13/c1-18-30(24(37)14-27(39)47-18)46-17-25-28(40)31(44-4)29(41)32(49-25)48-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-16-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18?,20-,21+,22?,23?,24?,25?,27-,28+,29?,30-,31?,32+,33+,34+,35-,36-/m0/s1
• InChIKey: JVFYCULORCKYMD-WSSBEIOBSA-N
• XLogP: 1.08
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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 25735) is 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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(O)[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(CO[C@@H]2C(O)C[C@@H](O)OC2C)[C@H]1O.

What is the InChIKey of 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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 JVFYCULORCKYMD-WSSBEIOBSA-N. The full InChI is InChI=1S/C36H56O13/c1-18-30(24(37)14-27(39)47-18)46-17-25-28(40)31(44-4)29(41)32(49-25)48-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-16-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18?,20-,21+,22?,23?,24?,25?,27-,28+,29?,30-,31?,32+,33+,34+,35-,36-/m0/s1.

What are the key properties of 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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 696.83 g/mol, XLogP of 1.08, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-5,14-dihydroxy-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 25735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).