[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate

C43H75N5O5 — CID 58545079

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate (PubChem CID 58545079) has the molecular formula C43H75N5O5 and a molecular weight of 742.10 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate
• PubChem CID: 58545079
• Molecular Formula: C43H75N5O5
• Molecular Weight: 742.10 g/mol
• Exact Mass: 741.58
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate
• SMILES: C=C(N)NC(CCCCN=C(N)N)C(=O)CCCOCCOCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C43H75N5O5/c1-29(2)11-9-12-30(3)35-17-18-36-34-16-15-32-27-33(19-21-42(32,5)37(34)20-22-43(35,36)6)53-40(50)28-52-26-25-51-24-10-14-39(49)38(48-31(4)44)13-7-8-23-47-41(45)46/h15,29-30,33-38,48H,4,7-14,16-28,44H2,1-3,5-6H3,(H4,45,46,47)
• InChIKey: QBFYPBVFMWYWMD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 164.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.10
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate (CID 58545079) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate is C=C(N)NC(CCCCN=C(N)N)C(=O)CCCOCCOCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate?

The InChIKey is QBFYPBVFMWYWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75N5O5/c1-29(2)11-9-12-30(3)35-17-18-36-34-16-15-32-27-33(19-21-42(32,5)37(34)20-22-43(35,36)6)53-40(50)28-52-26-25-51-24-10-14-39(49)38(48-31(4)44)13-7-8-23-47-41(45)46/h15,29-30,33-38,48H,4,7-14,16-28,44H2,1-3,5-6H3,(H4,45,46,47).

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate has a molecular weight of 742.10 g/mol, XLogP of 7.15, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[5-(1-aminoethenylamino)-9-(diaminomethylideneamino)-4-oxononoxy]ethoxy]acetate is sourced from PubChem (CID 58545079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).