N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine

C43H81N3O3 — CID 129106394

About N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine

N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine (PubChem CID 129106394) has the molecular formula C43H81N3O3 and a molecular weight of 688.14 g/mol. Its IUPAC name is N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine.

Molecular Properties

• Compound Name: N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine
• PubChem CID: 129106394
• Molecular Formula: C43H81N3O3
• Molecular Weight: 688.14 g/mol
• Exact Mass: 687.63
• IUPAC Name: N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine
• SMILES: CCCCCCCCOC[C@@H](COCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)NC(N)N
• InChI: InChI=1S/C43H81N3O3/c1-7-8-9-10-11-12-26-47-30-35(46-41(44)45)31-48-27-13-14-28-49-36-22-24-42(5)34(29-36)18-19-37-39-21-20-38(33(4)17-15-16-32(2)3)43(39,6)25-23-40(37)42/h18,32-33,35-41,46H,7-17,19-31,44-45H2,1-6H3/t33-,35+,36+,37+,38-,39+,40+,42+,43-/m1/s1
• InChIKey: DSMHKVUBASYGEN-NEEASMODSA-N
• XLogP: 9.75
• TPSA: 91.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.14
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine?

The IUPAC name of N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine (CID 129106394) is N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine.

What is the SMILES notation for N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine?

The canonical SMILES for N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine is CCCCCCCCOC[C@@H](COCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)NC(N)N.

What is the InChIKey of N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine?

The InChIKey is DSMHKVUBASYGEN-NEEASMODSA-N. The full InChI is InChI=1S/C43H81N3O3/c1-7-8-9-10-11-12-26-47-30-35(46-41(44)45)31-48-27-13-14-28-49-36-22-24-42(5)34(29-36)18-19-37-39-21-20-38(33(4)17-15-16-32(2)3)43(39,6)25-23-40(37)42/h18,32-33,35-41,46H,7-17,19-31,44-45H2,1-6H3/t33-,35+,36+,37+,38-,39+,40+,42+,43-/m1/s1.

What are the key properties of N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine?

N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine has a molecular weight of 688.14 g/mol, XLogP of 9.75, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N"-[(2S)-1-[4-[[(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]butoxy]-3-octoxypropan-2-yl]methanetriamine is sourced from PubChem (CID 129106394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).