2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate

C38H69N7O3 — CID 46214571

About 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate

2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate (PubChem CID 46214571) has the molecular formula C38H69N7O3 and a molecular weight of 672.02 g/mol. Its IUPAC name is 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate.

Molecular Properties

• Compound Name: 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate
• PubChem CID: 46214571
• Molecular Formula: C38H69N7O3
• Molecular Weight: 672.02 g/mol
• Exact Mass: 671.55
• IUPAC Name: 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCN(CCCN=C(N)N)CCCN=C(N)N)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H69N7O3/c1-26(2)9-6-10-27(3)31-13-14-32-30-12-11-28-25-29(15-17-37(28,4)33(30)16-18-38(31,32)5)48-36(46)47-24-23-45(21-7-19-43-34(39)40)22-8-20-44-35(41)42/h11,26-27,29-33H,6-10,12-25H2,1-5H3,(H4,39,40,43)(H4,41,42,44)/t27-,29+,30+,31-,32+,33+,37+,38-/m1/s1
• InChIKey: SMCVBZLSHOVSKQ-UPWUHKKVSA-N
• XLogP: 6.18
• TPSA: 167.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate?

The IUPAC name of 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate (CID 46214571) is 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate.

What is the SMILES notation for 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate?

The canonical SMILES for 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCN(CCCN=C(N)N)CCCN=C(N)N)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate?

The InChIKey is SMCVBZLSHOVSKQ-UPWUHKKVSA-N. The full InChI is InChI=1S/C38H69N7O3/c1-26(2)9-6-10-27(3)31-13-14-32-30-12-11-28-25-29(15-17-37(28,4)33(30)16-18-38(31,32)5)48-36(46)47-24-23-45(21-7-19-43-34(39)40)22-8-20-44-35(41)42/h11,26-27,29-33H,6-10,12-25H2,1-5H3,(H4,39,40,43)(H4,41,42,44)/t27-,29+,30+,31-,32+,33+,37+,38-/m1/s1.

What are the key properties of 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate?

2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate has a molecular weight of 672.02 g/mol, XLogP of 6.18, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(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] carbonate is sourced from PubChem (CID 46214571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).