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

C30H46O12 — CID 168954383

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

3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 168954383) has the molecular formula C30H46O12 and a molecular weight of 598.69 g/mol. Its IUPAC name is 3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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: 168954383
• Molecular Formula: C30H46O12
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.30
• IUPAC Name: 3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]2(O)[C@@H]2CC[C@]3(O)C[C@@H](OC4OC(C)C(O)C(O)C4O)C[C@@H](O)[C@]3(CO)C12
• InChI: InChI=1S/C30H46O12/c1-14-23(34)24(35)25(36)26(41-14)42-16-9-20(32)29(13-31)22-18(4-6-28(29,37)10-16)30(38)7-5-17(15-8-21(33)40-12-15)27(30,2)11-19(22)39-3/h8,14,16-20,22-26,31-32,34-38H,4-7,9-13H2,1-3H3/t14?,16-,17+,18+,19?,20+,22?,23?,24?,25?,26?,27+,28-,29+,30-/m0/s1
• InChIKey: KOCCUJSIZXRUPG-PUCRPIEYSA-N
• XLogP: -0.86
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 168954383) is 3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]2(O)[C@@H]2CC[C@]3(O)C[C@@H](OC4OC(C)C(O)C(O)C4O)C[C@@H](O)[C@]3(CO)C12.

What is the InChIKey of 3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 KOCCUJSIZXRUPG-PUCRPIEYSA-N. The full InChI is InChI=1S/C30H46O12/c1-14-23(34)24(35)25(36)26(41-14)42-16-9-20(32)29(13-31)22-18(4-6-28(29,37)10-16)30(38)7-5-17(15-8-21(33)40-12-15)27(30,2)11-19(22)39-3/h8,14,16-20,22-26,31-32,34-38H,4-7,9-13H2,1-3H3/t14?,16-,17+,18+,19?,20+,22?,23?,24?,25?,26?,27+,28-,29+,30-/m0/s1.

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

3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 598.69 g/mol, XLogP of -0.86, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 168954383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).