3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C35H57NO7 — CID 118134918

About 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 118134918) has the molecular formula C35H57NO7 and a molecular weight of 603.84 g/mol. Its IUPAC name is 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 118134918
• Molecular Formula: C35H57NO7
• Molecular Weight: 603.84 g/mol
• Exact Mass: 603.41
• IUPAC Name: 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2CC(OC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)O)CC[C@@]21C
• InChI: InChI=1S/C35H57NO7/c1-21(2)9-8-10-22(3)25-13-14-27-26(25)15-16-29-28(27)12-11-23-19-24(17-18-35(23,29)7)42-33(40)41-20-30(31(37)38)36-32(39)43-34(4,5)6/h11,21-22,24-30H,8-10,12-20H2,1-7H3,(H,36,39)(H,37,38)/t22-,24?,25-,26-,27-,28+,29+,30?,35+/m1/s1
• InChIKey: XEFVDYUZPVZVQM-ZJKAQBQESA-N
• XLogP: 8.14
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.84
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 118134918) is 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2CC(OC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)O)CC[C@@]21C.

What is the InChIKey of 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is XEFVDYUZPVZVQM-ZJKAQBQESA-N. The full InChI is InChI=1S/C35H57NO7/c1-21(2)9-8-10-22(3)25-13-14-27-26(25)15-16-29-28(27)12-11-23-19-24(17-18-35(23,29)7)42-33(40)41-20-30(31(37)38)36-32(39)43-34(4,5)6/h11,21-22,24-30H,8-10,12-20H2,1-7H3,(H,36,39)(H,37,38)/t22-,24?,25-,26-,27-,28+,29+,30?,35+/m1/s1.

What are the key properties of 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 603.84 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 118134918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).