[(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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C62H94N6O9 — CID 100920406

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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 100920406) has the molecular formula C62H94N6O9 and a molecular weight of 1067.47 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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 100920406
• Molecular Formula: C62H94N6O9
• Molecular Weight: 1067.47 g/mol
• Exact Mass: 1066.71
• 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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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](C)NC(=O)[C@@H]5CCCN5C(=O)C5=CN(C)C=CC5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C62H94N6O9/c1-39(2)16-13-17-40(3)48-27-28-49-47-26-23-44-37-46(29-31-61(44,8)50(47)30-32-62(48,49)9)76-58(74)51(19-11-12-33-63-59(75)77-60(5,6)7)65-55(71)52(36-42-21-24-45(69)25-22-42)66-54(70)41(4)64-56(72)53-20-15-35-68(53)57(73)43-18-14-34-67(10)38-43/h14,21-25,34,38-41,46-53,69H,11-13,15-20,26-33,35-37H2,1-10H3,(H,63,75)(H,64,72)(H,65,71)(H,66,70)/t40-,41+,46?,47+,48-,49+,50+,51+,52+,53+,61+,62-/m1/s1
• InChIKey: AFLWBGHZBFIZCI-JHHMKYGOSA-N
• XLogP: 9.78
• TPSA: 195.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.47
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 100920406) 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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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](C)NC(=O)[C@@H]5CCCN5C(=O)C5=CN(C)C=CC5)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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is AFLWBGHZBFIZCI-JHHMKYGOSA-N. The full InChI is InChI=1S/C62H94N6O9/c1-39(2)16-13-17-40(3)48-27-28-49-47-26-23-44-37-46(29-31-61(44,8)50(47)30-32-62(48,49)9)76-58(74)51(19-11-12-33-63-59(75)77-60(5,6)7)65-55(71)52(36-42-21-24-45(69)25-22-42)66-54(70)41(4)64-56(72)53-20-15-35-68(53)57(73)43-18-14-34-67(10)38-43/h14,21-25,34,38-41,46-53,69H,11-13,15-20,26-33,35-37H2,1-10H3,(H,63,75)(H,64,72)(H,65,71)(H,66,70)/t40-,41+,46?,47+,48-,49+,50+,51+,52+,53+,61+,62-/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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 1067.47 g/mol, XLogP of 9.78, 21 rotatable bonds, 5 hydrogen bond donors, and 10 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)-2-[[(2S)-1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 100920406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).