4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide

C61H84N3O7P — CID 59243573

About 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide (PubChem CID 59243573) has the molecular formula C61H84N3O7P and a molecular weight of 1002.33 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide.

Molecular Properties

• Compound Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide
• PubChem CID: 59243573
• Molecular Formula: C61H84N3O7P
• Molecular Weight: 1002.33 g/mol
• Exact Mass: 1001.60
• IUPAC Name: 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide
• SMILES: [H]/P=C(\CCC(=O)NC)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCO/N=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1
• InChI: InChI=1S/C61H84N3O7P/c1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-59(46,4)55(52)32-35-60(53,54)5)63-70-36-33-57(66)64-39-51(71-58(72)30-29-56(65)62-6)38-48(64)40-69-61(43-15-10-9-11-16-43,44-17-22-49(67-7)23-18-44)45-19-24-50(68-8)25-20-45/h9-11,15-25,41-42,48,51-55,72H,12-14,26-40H2,1-8H3,(H,62,65)/b63-47+/t42-,48+,51-,52?,53-,54?,55?,59+,60-/m1/s1
• InChIKey: WPJBBTSPVYFELO-QOQIZMISSA-N
• XLogP: 12.60
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.33
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide?

The IUPAC name of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide (CID 59243573) is 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide.

What is the SMILES notation for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide?

The canonical SMILES for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide is [H]/P=C(\CCC(=O)NC)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCO/N=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.

What is the InChIKey of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide?

The InChIKey is WPJBBTSPVYFELO-QOQIZMISSA-N. The full InChI is InChI=1S/C61H84N3O7P/c1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-59(46,4)55(52)32-35-60(53,54)5)63-70-36-33-57(66)64-39-51(71-58(72)30-29-56(65)62-6)38-48(64)40-69-61(43-15-10-9-11-16-43,44-17-22-49(67-7)23-18-44)45-19-24-50(68-8)25-20-45/h9-11,15-25,41-42,48,51-55,72H,12-14,26-40H2,1-8H3,(H,62,65)/b63-47+/t42-,48+,51-,52?,53-,54?,55?,59+,60-/m1/s1.

What are the key properties of 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide?

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide has a molecular weight of 1002.33 g/mol, XLogP of 12.60, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide is sourced from PubChem (CID 59243573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).