[(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate

C33H48O11 — CID 125028957

About [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate

[(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate (PubChem CID 125028957) has the molecular formula C33H48O11 and a molecular weight of 620.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 125028957
• Molecular Formula: C33H48O11
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.32
• IUPAC Name: [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@H]1[C@@H](OC)[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/C33H48O11/c1-18-26(43-19(2)35)27(39-4)28(40-5)29(42-18)44-21-6-11-31(17-34)23-7-10-30(3)22(20-14-25(36)41-16-20)9-13-33(30,38)24(23)8-12-32(31,37)15-21/h14,17-18,21-24,26-29,37-38H,6-13,15-16H2,1-5H3/t18-,21+,22+,23-,24+,26-,27-,28-,29-,30-,31+,32-,33+/m1/s1
• InChIKey: CPMCFEFLJDDPET-HZQYTGSBSA-N
• XLogP: 2.63
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate (CID 125028957) is [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate is CO[C@H]1[C@@H](OC)[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 [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?

The InChIKey is CPMCFEFLJDDPET-HZQYTGSBSA-N. The full InChI is InChI=1S/C33H48O11/c1-18-26(43-19(2)35)27(39-4)28(40-5)29(42-18)44-21-6-11-31(17-34)23-7-10-30(3)22(20-14-25(36)41-16-20)9-13-33(30,38)24(23)8-12-32(31,37)15-21/h14,17-18,21-24,26-29,37-38H,6-13,15-16H2,1-5H3/t18-,21+,22+,23-,24+,26-,27-,28-,29-,30-,31+,32-,33+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?

[(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate has a molecular weight of 620.74 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,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]-4,5-dimethoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 125028957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).