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

C52H82N4O7 — CID 100920412

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

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 100920412) has the molecular formula C52H82N4O7 and a molecular weight of 875.25 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 100920412
• Molecular Formula: C52H82N4O7
• Molecular Weight: 875.25 g/mol
• Exact Mass: 874.62
• IUPAC Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C52H82N4O7/c1-33(2)13-11-14-34(3)40-23-24-41-39-22-19-36-32-38(25-27-51(36,7)42(39)26-28-52(40,41)8)62-48(60)44(15-9-10-29-54-49(61)63-50(4,5)6)55-47(59)45(31-35-17-20-37(57)21-18-35)56-46(58)43-16-12-30-53-43/h17-21,33-34,38-45,53,57H,9-16,22-32H2,1-8H3,(H,54,61)(H,55,59)(H,56,58)/t34-,38?,39+,40-,41+,42+,43+,44+,45+,51+,52-/m1/s1
• InChIKey: QPJCYAJMYHYEEJ-WYSYRFDKSA-N
• XLogP: 9.30
• TPSA: 155.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.25
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 100920412) is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

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

The canonical SMILES for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is QPJCYAJMYHYEEJ-WYSYRFDKSA-N. The full InChI is InChI=1S/C52H82N4O7/c1-33(2)13-11-14-34(3)40-23-24-41-39-22-19-36-32-38(25-27-51(36,7)42(39)26-28-52(40,41)8)62-48(60)44(15-9-10-29-54-49(61)63-50(4,5)6)55-47(59)45(31-35-17-20-37(57)21-18-35)56-46(58)43-16-12-30-53-43/h17-21,33-34,38-45,53,57H,9-16,22-32H2,1-8H3,(H,54,61)(H,55,59)(H,56,58)/t34-,38?,39+,40-,41+,42+,43+,44+,45+,51+,52-/m1/s1.

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

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 875.25 g/mol, XLogP of 9.30, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 100920412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).