[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C41H74N2O7 — CID 102194229

About [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 102194229) has the molecular formula C41H74N2O7 and a molecular weight of 707.05 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 102194229
• Molecular Formula: C41H74N2O7
• Molecular Weight: 707.05 g/mol
• Exact Mass: 706.55
• IUPAC Name: [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C41H74N2O7/c1-35(2,3)50-34(46)43-27(15-12-13-24-42)33(45)49-31-18-21-38(8)29(37(31,6)7)17-23-39(9)30(38)25-28(44)32-26(16-22-40(32,39)10)41(11,48)20-14-19-36(4,5)47/h26-32,44,47-48H,12-25,42H2,1-11H3,(H,43,46)/t26-,27-,28+,29-,30+,31-,32-,38-,39+,40+,41+/m0/s1
• InChIKey: DBVBOJHUHIMBIA-CZUVWLOFSA-N
• XLogP: 7.27
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.05
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 102194229) is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is DBVBOJHUHIMBIA-CZUVWLOFSA-N. The full InChI is InChI=1S/C41H74N2O7/c1-35(2,3)50-34(46)43-27(15-12-13-24-42)33(45)49-31-18-21-38(8)29(37(31,6)7)17-23-39(9)30(38)25-28(44)32-26(16-22-40(32,39)10)41(11,48)20-14-19-36(4,5)47/h26-32,44,47-48H,12-25,42H2,1-11H3,(H,43,46)/t26-,27-,28+,29-,30+,31-,32-,38-,39+,40+,41+/m0/s1.

What are the key properties of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 707.05 g/mol, XLogP of 7.27, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 102194229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).