1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate

C50H68N2O6 — CID 177464031

About 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate

1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate (PubChem CID 177464031) has the molecular formula C50H68N2O6 and a molecular weight of 793.10 g/mol. Its IUPAC name is 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate.

Molecular Properties

• Compound Name: 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate
• PubChem CID: 177464031
• Molecular Formula: C50H68N2O6
• Molecular Weight: 793.10 g/mol
• Exact Mass: 792.51
• IUPAC Name: 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\OC(=O)CCCCCCCCCCC(=O)O/N=C3\CC[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@]34C)CC[C@@H]12
• InChI: InChI=1S/C50H68N2O6/c1-49-29-27-39-37-21-17-35(55-3)31-33(37)15-19-41(39)43(49)23-25-45(49)51-57-47(53)13-11-9-7-5-6-8-10-12-14-48(54)58-52-46-26-24-44-42-20-16-34-32-36(56-4)18-22-38(34)40(42)28-30-50(44,46)2/h17-18,21-22,31-32,39-44H,5-16,19-20,23-30H2,1-4H3/b51-45-,52-46+/t39-,40-,41-,42-,43+,44+,49+,50+/m1/s1
• InChIKey: UOQQUCLRGHSQAT-OLJIVTITSA-N
• XLogP: 11.82
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.10
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate?

The IUPAC name of 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate (CID 177464031) is 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate.

What is the SMILES notation for 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate?

The canonical SMILES for 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\OC(=O)CCCCCCCCCCC(=O)O/N=C3\CC[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@]34C)CC[C@@H]12.

What is the InChIKey of 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate?

The InChIKey is UOQQUCLRGHSQAT-OLJIVTITSA-N. The full InChI is InChI=1S/C50H68N2O6/c1-49-29-27-39-37-21-17-35(55-3)31-33(37)15-19-41(39)43(49)23-25-45(49)51-57-47(53)13-11-9-7-5-6-8-10-12-14-48(54)58-52-46-26-24-44-42-20-16-34-32-36(56-4)18-22-38(34)40(42)28-30-50(44,46)2/h17-18,21-22,31-32,39-44H,5-16,19-20,23-30H2,1-4H3/b51-45-,52-46+/t39-,40-,41-,42-,43+,44+,49+,50+/m1/s1.

What are the key properties of 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate?

1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate has a molecular weight of 793.10 g/mol, XLogP of 11.82, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate is sourced from PubChem (CID 177464031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).