[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

C28H40O9 — CID 102505596

About [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (PubChem CID 102505596) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

• Compound Name: [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
• PubChem CID: 102505596
• Molecular Formula: C28H40O9
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.27
• IUPAC Name: [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
• SMILES: C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)C[C@@H](OC=O)[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C
• InChI: InChI=1S/C28H40O9/c1-17(5-4-8-29)20-6-7-21-26-22(12-25(37-16-33)28(20,21)3)27(2)18(10-23(26)35-14-31)9-19(34-13-30)11-24(27)36-15-32/h8,13-26H,4-7,9-12H2,1-3H3/t17-,18+,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-/m1/s1
• InChIKey: MGYHDICOJRZDLN-YMMSNCIOSA-N
• XLogP: 3.26
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

The IUPAC name of [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (CID 102505596) is [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

What is the SMILES notation for [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

The canonical SMILES for [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)C[C@@H](OC=O)[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C.

What is the InChIKey of [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

The InChIKey is MGYHDICOJRZDLN-YMMSNCIOSA-N. The full InChI is InChI=1S/C28H40O9/c1-17(5-4-8-29)20-6-7-21-26-22(12-25(37-16-33)28(20,21)3)27(2)18(10-23(26)35-14-31)9-19(34-13-30)11-24(27)36-15-32/h8,13-26H,4-7,9-12H2,1-3H3/t17-,18+,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-/m1/s1.

What are the key properties of [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?

[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 520.62 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,7,12-triformyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 102505596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).