[(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate

C29H47NO5 — CID 86739536

About [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate

[(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate (PubChem CID 86739536) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
• PubChem CID: 86739536
• Molecular Formula: C29H47NO5
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.35
• IUPAC Name: [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
• SMILES: C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H47NO5/c1-18(6-9-25(34)30-27(2,3)16-31)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(35-17-32)14-19(28)15-24(26)33/h17-23,26,31H,6-16H2,1-5H3,(H,30,34)/t18-,19+,20-,21-,22+,23+,26+,28+,29-/m1/s1
• InChIKey: AOZSKPOMJRQNQB-UXCCNFQXSA-N
• XLogP: 4.67
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate (CID 86739536) is [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate.

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

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

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

The InChIKey is AOZSKPOMJRQNQB-UXCCNFQXSA-N. The full InChI is InChI=1S/C29H47NO5/c1-18(6-9-25(34)30-27(2,3)16-31)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(35-17-32)14-19(28)15-24(26)33/h17-23,26,31H,6-16H2,1-5H3,(H,30,34)/t18-,19+,20-,21-,22+,23+,26+,28+,29-/m1/s1.

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

[(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 489.70 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 86739536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).