(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate

C34H61N9O3S2 — CID 143998507

About (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate

(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 143998507) has the molecular formula C34H61N9O3S2 and a molecular weight of 708.06 g/mol. Its IUPAC name is (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate
• PubChem CID: 143998507
• Molecular Formula: C34H61N9O3S2
• Molecular Weight: 708.06 g/mol
• Exact Mass: 707.43
• IUPAC Name: (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate
• SMILES: CC1CCC2C3CC=C4CC(OC(=O)NCCSSCCNC(=O)N(CCCN=C(N)N)CCCN=C(N)N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C34H61N9O3S2/c1-23-6-9-27-26-8-7-24-22-25(10-12-34(24,3)28(26)11-13-33(23,27)2)46-32(45)42-17-21-48-47-20-16-41-31(44)43(18-4-14-39-29(35)36)19-5-15-40-30(37)38/h7,23,25-28H,4-6,8-22H2,1-3H3,(H,41,44)(H,42,45)(H4,35,36,39)(H4,37,38,40)
• InChIKey: RLVAGTDPWFGINH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 199.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.06
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate?

The IUPAC name of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate (CID 143998507) is (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate.

What is the SMILES notation for (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate?

The canonical SMILES for (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate is CC1CCC2C3CC=C4CC(OC(=O)NCCSSCCNC(=O)N(CCCN=C(N)N)CCCN=C(N)N)CCC4(C)C3CCC12C.

What is the InChIKey of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate?

The InChIKey is RLVAGTDPWFGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N9O3S2/c1-23-6-9-27-26-8-7-24-22-25(10-12-34(24,3)28(26)11-13-33(23,27)2)46-32(45)42-17-21-48-47-20-16-41-31(44)43(18-4-14-39-29(35)36)19-5-15-40-30(37)38/h7,23,25-28H,4-6,8-22H2,1-3H3,(H,41,44)(H,42,45)(H4,35,36,39)(H4,37,38,40).

What are the key properties of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate?

(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 708.06 g/mol, XLogP of 4.40, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[2-[2-[bis[3-(diaminomethylideneamino)propyl]carbamoylamino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 143998507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).