trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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

C49H76N2O7 — CID 147039640

About trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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 147039640) has the molecular formula C49H76N2O7 and a molecular weight of 805.15 g/mol. Its IUPAC name is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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: 147039640
• Molecular Formula: C49H76N2O7
• Molecular Weight: 805.15 g/mol
• Exact Mass: 804.57
• IUPAC Name: trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](OC=O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)CC(=O)CN2CCCCC2)CC1=O
• InChI: InChI=1S/C49H76N2O7/c1-30(2)39-34(54)27-49(50-42(56)43(3,4)26-31(53)28-51-23-13-12-14-24-51)22-21-47(10)32(40(39)49)15-16-36-46(9)19-18-37(45(7,8)35(46)17-20-48(36,47)11)58-41(55)33-25-38(57-29-52)44(33,5)6/h29-30,32-33,35-38H,12-28H2,1-11H3,(H,50,56)/t32-,33-,35+,36-,37+,38-,46+,47-,48-,49-/m1/s1
• InChIKey: AZEVTKYKUDTVQF-BZUNQREISA-N
• XLogP: 8.81
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.15
LogP ≤ 5	8.81
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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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 147039640) is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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 CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](OC=O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)CC(=O)CN2CCCCC2)CC1=O.

What is the InChIKey of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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 AZEVTKYKUDTVQF-BZUNQREISA-N. The full InChI is InChI=1S/C49H76N2O7/c1-30(2)39-34(54)27-49(50-42(56)43(3,4)26-31(53)28-51-23-13-12-14-24-51)22-21-47(10)32(40(39)49)15-16-36-46(9)19-18-37(45(7,8)35(46)17-20-48(36,47)11)58-41(55)33-25-38(57-29-52)44(33,5)6/h29-30,32-33,35-38H,12-28H2,1-11H3,(H,50,56)/t32-,33-,35+,36-,37+,38-,46+,47-,48-,49-/m1/s1.

What are the key properties of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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 805.15 g/mol, XLogP of 8.81, 11 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)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-5a,5b,8,8,11a-pentamethyl-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 147039640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).