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

C27H41IO6 — CID 101006476

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

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (PubChem CID 101006476) has the molecular formula C27H41IO6 and a molecular weight of 588.52 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
• PubChem CID: 101006476
• Molecular Formula: C27H41IO6
• Molecular Weight: 588.52 g/mol
• Exact Mass: 588.19
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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](CCCI)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C
• InChI: InChI=1S/C27H41IO6/c1-17(5-4-10-28)20-6-7-21-25-22(13-24(34-16-31)27(20,21)3)26(2)9-8-19(32-14-29)11-18(26)12-23(25)33-15-30/h14-25H,4-13H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: WSCYWNVMTSPMCJ-XJZYBRFWSA-N
• XLogP: 5.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (CID 101006476) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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](CCCI)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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 WSCYWNVMTSPMCJ-XJZYBRFWSA-N. The full InChI is InChI=1S/C27H41IO6/c1-17(5-4-10-28)20-6-7-21-25-22(13-24(34-16-31)27(20,21)3)26(2)9-8-19(32-14-29)11-18(26)12-23(25)33-15-30/h14-25H,4-13H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1.

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

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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 588.52 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-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 101006476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).