[(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

C43H68N3O2+ — CID 132534538

About [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

[(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (PubChem CID 132534538) has the molecular formula C43H68N3O2+ and a molecular weight of 659.04 g/mol. Its IUPAC name is [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
• PubChem CID: 132534538
• Molecular Formula: C43H68N3O2+
• Molecular Weight: 659.04 g/mol
• Exact Mass: 658.53
• IUPAC Name: [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCNC(=O)[C@H](Cc5c[nH]c6ccccc56)[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H67N3O2/c1-29(2)12-11-13-30(3)36-18-19-37-35-17-16-32-27-33(20-22-42(32,4)38(35)21-23-43(36,37)5)48-25-24-44-41(47)40(46(6,7)8)26-31-28-45-39-15-10-9-14-34(31)39/h9-10,14-16,28-30,33,35-38,40,45H,11-13,17-27H2,1-8H3/p+1/t30-,33+,35+,36-,37+,38+,40+,42+,43-/m1/s1
• InChIKey: VLGDZTGMPARUPX-PCOMKNDISA-O
• XLogP: 9.33
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.04
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?

The IUPAC name of [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (CID 132534538) is [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.

What is the SMILES notation for [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?

The canonical SMILES for [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCNC(=O)[C@H](Cc5c[nH]c6ccccc56)[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?

The InChIKey is VLGDZTGMPARUPX-PCOMKNDISA-O. The full InChI is InChI=1S/C43H67N3O2/c1-29(2)12-11-13-30(3)36-18-19-37-35-17-16-32-27-33(20-22-42(32,4)38(35)21-23-43(36,37)5)48-25-24-44-41(47)40(46(6,7)8)26-31-28-45-39-15-10-9-14-34(31)39/h9-10,14-16,28-30,33,35-38,40,45H,11-13,17-27H2,1-8H3/p+1/t30-,33+,35+,36-,37+,38+,40+,42+,43-/m1/s1.

What are the key properties of [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?

[(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium has a molecular weight of 659.04 g/mol, XLogP of 9.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[(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]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is sourced from PubChem (CID 132534538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).