N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide

C56H78Cl2N2O10 — CID 59223636

About N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide

N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide (PubChem CID 59223636) has the molecular formula C56H78Cl2N2O10 and a molecular weight of 1010.15 g/mol. Its IUPAC name is N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide
• PubChem CID: 59223636
• Molecular Formula: C56H78Cl2N2O10
• Molecular Weight: 1010.15 g/mol
• Exact Mass: 1008.50
• IUPAC Name: N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide
• SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CNC(=O)CCCCCCCCCCC(=O)NCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
• InChI: InChI=1S/C56H78Cl2N2O10/c1-33-25-41-39-19-17-35-27-37(61)21-23-49(35,3)53(39,57)43(63)29-51(41,5)55(33,69)45(65)31-59-47(67)15-13-11-9-7-8-10-12-14-16-48(68)60-32-46(66)56(70)34(2)26-42-40-20-18-36-28-38(62)22-24-50(36,4)54(40,58)44(64)30-52(42,56)6/h21-24,27-28,33-34,39-44,63-64,69-70H,7-20,25-26,29-32H2,1-6H3,(H,59,67)(H,60,68)
• InChIKey: VRRNSHHVSMJASV-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 207.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.15
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide?

The IUPAC name of N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide (CID 59223636) is N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide.

What is the SMILES notation for N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide?

The canonical SMILES for N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CNC(=O)CCCCCCCCCCC(=O)NCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C.

What is the InChIKey of N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide?

The InChIKey is VRRNSHHVSMJASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78Cl2N2O10/c1-33-25-41-39-19-17-35-27-37(61)21-23-49(35,3)53(39,57)43(63)29-51(41,5)55(33,69)45(65)31-59-47(67)15-13-11-9-7-8-10-12-14-16-48(68)60-32-46(66)56(70)34(2)26-42-40-20-18-36-28-38(62)22-24-50(36,4)54(40,58)44(64)30-52(42,56)6/h21-24,27-28,33-34,39-44,63-64,69-70H,7-20,25-26,29-32H2,1-6H3,(H,59,67)(H,60,68).

What are the key properties of N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide?

N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide has a molecular weight of 1010.15 g/mol, XLogP of 7.49, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide is sourced from PubChem (CID 59223636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).