trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

C51H72N2O7 — CID 158469675

About trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 158469675) has the molecular formula C51H72N2O7 and a molecular weight of 825.14 g/mol. Its IUPAC name is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
• PubChem CID: 158469675
• Molecular Formula: C51H72N2O7
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.53
• IUPAC Name: trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
• SMILES: Cc1ccc(C(=O)CC2(C(=O)N[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)[C@H]8C[C@@H](OC=O)C8(C)C)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)CCCC2)cn1
• InChI: InChI=1S/C51H72N2O7/c1-30(2)41-36(56)27-51(53-44(58)50(19-11-12-20-50)26-35(55)32-14-13-31(3)52-28-32)24-23-48(9)33(42(41)51)15-16-38-47(8)21-18-39(46(6,7)37(47)17-22-49(38,48)10)60-43(57)34-25-40(59-29-54)45(34,4)5/h13-14,28-30,33-34,37-40H,11-12,15-27H2,1-10H3,(H,53,58)/t33-,34-,37+,38-,39+,40-,47+,48-,49-,51-/m1/s1
• InChIKey: HGESSBFKPNAAME-ISOXOSBRSA-N
• XLogP: 9.87
• TPSA: 128.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

The IUPAC name of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (CID 158469675) is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.

What is the SMILES notation for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

The canonical SMILES for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is Cc1ccc(C(=O)CC2(C(=O)N[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)[C@H]8C[C@@H](OC=O)C8(C)C)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)CCCC2)cn1.

What is the InChIKey of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

The InChIKey is HGESSBFKPNAAME-ISOXOSBRSA-N. The full InChI is InChI=1S/C51H72N2O7/c1-30(2)41-36(56)27-51(53-44(58)50(19-11-12-20-50)26-35(55)32-14-13-31(3)52-28-32)24-23-48(9)33(42(41)51)15-16-38-47(8)21-18-39(46(6,7)37(47)17-22-49(38,48)10)60-43(57)34-25-40(59-29-54)45(34,4)5/h13-14,28-30,33-34,37-40H,11-12,15-27H2,1-10H3,(H,53,58)/t33-,34-,37+,38-,39+,40-,47+,48-,49-,51-/m1/s1.

What are the key properties of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 825.14 g/mol, XLogP of 9.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclopentanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 158469675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).