trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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

C47H74N2O7 — CID 157055298

About trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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 157055298) has the molecular formula C47H74N2O7 and a molecular weight of 779.12 g/mol. Its IUPAC name is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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: 157055298
• Molecular Formula: C47H74N2O7
• Molecular Weight: 779.12 g/mol
• Exact Mass: 778.55
• IUPAC Name: trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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)[C@@H](N)C(C)C)CC1=O
• InChI: InChI=1S/C47H74N2O7/c1-26(2)36-30(51)24-47(49-40(54)41(5,6)23-31(52)38(48)27(3)4)21-20-45(12)28(37(36)47)14-15-33-44(11)18-17-34(43(9,10)32(44)16-19-46(33,45)13)56-39(53)29-22-35(55-25-50)42(29,7)8/h25-29,32-35,38H,14-24,48H2,1-13H3,(H,49,54)/t28-,29-,32+,33-,34+,35-,38+,44+,45-,46-,47-/m1/s1
• InChIKey: AARJVJYWNWBBFN-RNTQVFHPSA-N
• XLogP: 8.30
• TPSA: 141.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.12
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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 157055298) is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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)[C@@H](N)C(C)C)CC1=O.

What is the InChIKey of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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 AARJVJYWNWBBFN-RNTQVFHPSA-N. The full InChI is InChI=1S/C47H74N2O7/c1-26(2)36-30(51)24-47(49-40(54)41(5,6)23-31(52)38(48)27(3)4)21-20-45(12)28(37(36)47)14-15-33-44(11)18-17-34(43(9,10)32(44)16-19-46(33,45)13)56-39(53)29-22-35(55-25-50)42(29,7)8/h25-29,32-35,38H,14-24,48H2,1-13H3,(H,49,54)/t28-,29-,32+,33-,34+,35-,38+,44+,45-,46-,47-/m1/s1.

What are the key properties of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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 779.12 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 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-[[(5S)-5-amino-2,2,6-trimethyl-4-oxoheptanoyl]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 157055298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).