[(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate

C41H73N3O4 — CID 169146286

About [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate

[(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate (PubChem CID 169146286) has the molecular formula C41H73N3O4 and a molecular weight of 672.05 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate
• PubChem CID: 169146286
• Molecular Formula: C41H73N3O4
• Molecular Weight: 672.05 g/mol
• Exact Mass: 671.56
• IUPAC Name: [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate
• SMILES: CC(C)CCCC(C)(O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCN(C)C)CCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H73N3O4/c1-30(2)13-10-22-41(5,47)36-17-16-34-33-15-14-31-29-32(20-23-39(31,3)35(33)21-24-40(34,36)4)48-38(46)19-18-37(45)44(27-11-25-42(6)7)28-12-26-43(8)9/h14,30,32-36,47H,10-13,15-29H2,1-9H3/t32-,33-,34-,35-,36?,39-,40-,41?/m0/s1
• InChIKey: GNCCWATXMVWQRX-FGOLAHHFSA-N
• XLogP: 7.57
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.05
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate?

The IUPAC name of [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate (CID 169146286) is [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate.

What is the SMILES notation for [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate?

The canonical SMILES for [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate is CC(C)CCCC(C)(O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCN(C)C)CCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate?

The InChIKey is GNCCWATXMVWQRX-FGOLAHHFSA-N. The full InChI is InChI=1S/C41H73N3O4/c1-30(2)13-10-22-41(5,47)36-17-16-34-33-15-14-31-29-32(20-23-39(31,3)35(33)21-24-40(34,36)4)48-38(46)19-18-37(45)44(27-11-25-42(6)7)28-12-26-43(8)9/h14,30,32-36,47H,10-13,15-29H2,1-9H3/t32-,33-,34-,35-,36?,39-,40-,41?/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate?

[(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate has a molecular weight of 672.05 g/mol, XLogP of 7.57, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate is sourced from PubChem (CID 169146286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).