[(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate

C31H42O12 — CID 124920494

About [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate

[(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate (PubChem CID 124920494) has the molecular formula C31H42O12 and a molecular weight of 606.67 g/mol. Its IUPAC name is [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate
• PubChem CID: 124920494
• Molecular Formula: C31H42O12
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]12[C@@H]3[C@H](OC(C)=O)C[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@H]3CC[C@@]1(O)C[C@@H](OC(C)=O)C[C@@H]2OC(C)=O
• InChI: InChI=1S/C31H42O12/c1-16(32)40-15-30-25(43-19(4)35)11-21(41-17(2)33)12-29(30,37)8-6-23-27(30)24(42-18(3)34)13-28(5)22(7-9-31(23,28)38)20-10-26(36)39-14-20/h10,21-25,27,37-38H,6-9,11-15H2,1-5H3/t21-,22-,23-,24+,25-,27-,28+,29+,30+,31-/m0/s1
• InChIKey: LWEDMLOAXCZSBB-UFPZKIMUSA-N
• XLogP: 1.92
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate?

The IUPAC name of [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate (CID 124920494) is [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate.

What is the SMILES notation for [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate?

The canonical SMILES for [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H]3[C@H](OC(C)=O)C[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@H]3CC[C@@]1(O)C[C@@H](OC(C)=O)C[C@@H]2OC(C)=O.

What is the InChIKey of [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate?

The InChIKey is LWEDMLOAXCZSBB-UFPZKIMUSA-N. The full InChI is InChI=1S/C31H42O12/c1-16(32)40-15-30-25(43-19(4)35)11-21(41-17(2)33)12-29(30,37)8-6-23-27(30)24(42-18(3)34)13-28(5)22(7-9-31(23,28)38)20-10-26(36)39-14-20/h10,21-25,27,37-38H,6-9,11-15H2,1-5H3/t21-,22-,23-,24+,25-,27-,28+,29+,30+,31-/m0/s1.

What are the key properties of [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate?

[(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate has a molecular weight of 606.67 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-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-10-yl]methyl acetate is sourced from PubChem (CID 124920494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).