[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C60H81N3O8 — CID 90948775

About [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 90948775) has the molecular formula C60H81N3O8 and a molecular weight of 972.32 g/mol. Its IUPAC name is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
• PubChem CID: 90948775
• Molecular Formula: C60H81N3O8
• Molecular Weight: 972.32 g/mol
• Exact Mass: 971.60
• IUPAC Name: [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
• SMILES: CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CON=C2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C1
• InChI: InChI=1S/C60H81N3O8/c1-40(2)13-12-14-41(3)52-27-28-53-51-26-21-45-35-46(31-33-58(45,4)54(51)32-34-59(52,53)5)62-70-39-56(65)63-37-50(71-57(66)30-29-55(64)61-6)36-47(63)38-69-60(42-15-10-9-11-16-42,43-17-22-48(67-7)23-18-43)44-19-24-49(68-8)25-20-44/h9-11,15-25,40-41,47,50-54H,12-14,26-39H2,1-8H3,(H,61,64)/t41-,47+,50-,51+,52-,53+,54+,58+,59-/m1/s1
• InChIKey: CJCPTNCVZGJKHQ-CTJQOULKSA-N
• XLogP: 11.47
• TPSA: 124.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.32
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

The IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 90948775) is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

What is the SMILES notation for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

The canonical SMILES for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CON=C2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C1.

What is the InChIKey of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

The InChIKey is CJCPTNCVZGJKHQ-CTJQOULKSA-N. The full InChI is InChI=1S/C60H81N3O8/c1-40(2)13-12-14-41(3)52-27-28-53-51-26-21-45-35-46(31-33-58(45,4)54(51)32-34-59(52,53)5)62-70-39-56(65)63-37-50(71-57(66)30-29-55(64)61-6)36-47(63)38-69-60(42-15-10-9-11-16-42,43-17-22-48(67-7)23-18-43)44-19-24-49(68-8)25-20-44/h9-11,15-25,40-41,47,50-54H,12-14,26-39H2,1-8H3,(H,61,64)/t41-,47+,50-,51+,52-,53+,54+,58+,59-/m1/s1.

What are the key properties of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 972.32 g/mol, XLogP of 11.47, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,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]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 90948775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).