[(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide

C68H96IN7O9 — CID 10582261

About [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide

[(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide (PubChem CID 10582261) has the molecular formula C68H96IN7O9 and a molecular weight of 1282.46 g/mol. Its IUPAC name is [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide.

Molecular Properties

• Compound Name: [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide
• PubChem CID: 10582261
• Molecular Formula: C68H96IN7O9
• Molecular Weight: 1282.46 g/mol
• Exact Mass: 1281.63
• IUPAC Name: [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5C(=O)c5ccc[n+](C)c5)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
• InChI: InChI=1S/C68H95N7O9.HI/c1-42(2)16-13-17-44(5)53-28-29-54-52-27-24-49-39-51(30-32-67(49,7)55(52)31-33-68(53,54)8)84-66(83)58(36-43(3)4)73-63(80)56(37-46-18-11-10-12-19-46)71-60(77)40-69-61(78)45(6)70-62(79)57(38-47-22-25-50(76)26-23-47)72-64(81)59-21-15-35-75(59)65(82)48-20-14-34-74(9)41-48;/h10-12,14,18-20,22-26,34,41-45,51-59H,13,15-17,21,27-33,35-40H2,1-9H3,(H5-,69,70,71,72,73,76,77,78,79,80,81);1H/t44-,45-,51+,52+,53-,54+,55+,56+,57+,58-,59+,67+,68-;/m1./s1
• InChIKey: AFCBOGIEFQCRLG-GDNGVXQSSA-N
• XLogP: 5.39
• TPSA: 216.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide?

The IUPAC name of [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide (CID 10582261) is [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide.

What is the SMILES notation for [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide?

The canonical SMILES for [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H]5CCCN5C(=O)c5ccc[n+](C)c5)CC[C@]4(C)[C@H]3CC[C@]12C.[I-].

What is the InChIKey of [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide?

The InChIKey is AFCBOGIEFQCRLG-GDNGVXQSSA-N. The full InChI is InChI=1S/C68H95N7O9.HI/c1-42(2)16-13-17-44(5)53-28-29-54-52-27-24-49-39-51(30-32-67(49,7)55(52)31-33-68(53,54)8)84-66(83)58(36-43(3)4)73-63(80)56(37-46-18-11-10-12-19-46)71-60(77)40-69-61(78)45(6)70-62(79)57(38-47-22-25-50(76)26-23-47)72-64(81)59-21-15-35-75(59)65(82)48-20-14-34-74(9)41-48;/h10-12,14,18-20,22-26,34,41-45,51-59H,13,15-17,21,27-33,35-40H2,1-9H3,(H5-,69,70,71,72,73,76,77,78,79,80,81);1H/t44-,45-,51+,52+,53-,54+,55+,56+,57+,58-,59+,67+,68-;/m1./s1.

What are the key properties of [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide?

[(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide has a molecular weight of 1282.46 g/mol, XLogP of 5.39, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,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] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate iodide is sourced from PubChem (CID 10582261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).