[(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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate

C62H94N6O13S — CID 10701483

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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate

[(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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate (PubChem CID 10701483) has the molecular formula C62H94N6O13S and a molecular weight of 1163.53 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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate.

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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate
• PubChem CID: 10701483
• Molecular Formula: C62H94N6O13S
• Molecular Weight: 1163.53 g/mol
• Exact Mass: 1162.66
• 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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](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)c5ccc[n+](C)c5)CC[C@]4(C)[C@H]3CC[C@]12C.O=S(=O)([O-])O
• InChI: InChI=1S/C62H92N6O9.H2O4S/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;1-5(2,3)4/h14,18,21-25,34,38-41,46-53H,11-13,15-17,19-20,26-33,35-37H2,1-10H3,(H4-,63,64,65,66,69,70,71,72,75);(H2,1,2,3,4)/t40-,41+,46+,47+,48-,49+,50+,51+,52+,53+,61+,62-;/m1./s1
• InChIKey: NCOIENBMATZGNT-NHFLQKOLSA-N
• XLogP: 8.19
• TPSA: 273.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.53
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate?

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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate (CID 10701483) 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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate.

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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate?

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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](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)c5ccc[n+](C)c5)CC[C@]4(C)[C@H]3CC[C@]12C.O=S(=O)([O-])O.

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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate?

The InChIKey is NCOIENBMATZGNT-NHFLQKOLSA-N. The full InChI is InChI=1S/C62H92N6O9.H2O4S/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;1-5(2,3)4/h14,18,21-25,34,38-41,46-53H,11-13,15-17,19-20,26-33,35-37H2,1-10H3,(H4-,63,64,65,66,69,70,71,72,75);(H2,1,2,3,4)/t40-,41+,46+,47+,48-,49+,50+,51+,52+,53+,61+,62-;/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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate?

[(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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate has a molecular weight of 1163.53 g/mol, XLogP of 8.19, 21 rotatable bonds, 6 hydrogen bond donors, and 12 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] (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrogen sulfate is sourced from PubChem (CID 10701483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).