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

C32H46O10 — CID 124922955

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

[(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 124922955) has the molecular formula C32H46O10 and a molecular weight of 590.71 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 124922955
• Molecular Formula: C32H46O10
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.31
• IUPAC Name: [(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[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]1OC(C)=O
• InChI: InChI=1S/C32H46O10/c1-18-28(41-19(2)34)25(38-4)14-27(40-18)42-21-5-10-30(17-33)23-6-9-29(3)22(20-13-26(35)39-16-20)8-12-32(29,37)24(23)7-11-31(30,36)15-21/h13,17-18,21-25,27-28,36-37H,5-12,14-16H2,1-4H3/t18-,21-,22-,23+,24-,25-,27+,28-,29+,30-,31+,32-/m0/s1
• InChIKey: FPIVCKLVSVCJHW-ZKJXYUSDSA-N
• XLogP: 3.00
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (CID 124922955) is [(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

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

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

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

The InChIKey is FPIVCKLVSVCJHW-ZKJXYUSDSA-N. The full InChI is InChI=1S/C32H46O10/c1-18-28(41-19(2)34)25(38-4)14-27(40-18)42-21-5-10-30(17-33)23-6-9-29(3)22(20-13-26(35)39-16-20)8-12-32(29,37)24(23)7-11-31(30,36)15-21/h13,17-18,21-25,27-28,36-37H,5-12,14-16H2,1-4H3/t18-,21-,22-,23+,24-,25-,27+,28-,29+,30-,31+,32-/m0/s1.

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

[(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 590.71 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 124922955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).