(1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate

C35H59NO5 — CID 130218286

About (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate

(1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate (PubChem CID 130218286) has the molecular formula C35H59NO5 and a molecular weight of 573.86 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate
• PubChem CID: 130218286
• Molecular Formula: C35H59NO5
• Molecular Weight: 573.86 g/mol
• Exact Mass: 573.44
• IUPAC Name: (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate
• SMILES: CC(C)CCCC(C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCC(=O)OC(C)(C)CO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H59NO5/c1-23(2)9-8-10-24(3)28-13-14-29-27-12-11-25-21-26(15-18-34(25,6)30(27)16-19-35(28,29)7)40-32(39)36-20-17-31(38)41-33(4,5)22-37/h11,23-24,26-30,37H,8-10,12-22H2,1-7H3,(H,36,39)/t24?,26-,27-,28?,29-,30-,34-,35+/m0/s1
• InChIKey: UYUDUALEMDZSRH-QSPWJVBCSA-N
• XLogP: 7.83
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate?

The IUPAC name of (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate (CID 130218286) is (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate.

What is the SMILES notation for (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate?

The canonical SMILES for (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate is CC(C)CCCC(C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCC(=O)OC(C)(C)CO)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate?

The InChIKey is UYUDUALEMDZSRH-QSPWJVBCSA-N. The full InChI is InChI=1S/C35H59NO5/c1-23(2)9-8-10-24(3)28-13-14-29-27-12-11-25-21-26(15-18-34(25,6)30(27)16-19-35(28,29)7)40-32(39)36-20-17-31(38)41-33(4,5)22-37/h11,23-24,26-30,37H,8-10,12-22H2,1-7H3,(H,36,39)/t24?,26-,27-,28?,29-,30-,34-,35+/m0/s1.

What are the key properties of (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate?

(1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate has a molecular weight of 573.86 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propanoate is sourced from PubChem (CID 130218286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).