[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate

C51H62N2O3 — CID 77461227

About [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate

[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate (PubChem CID 77461227) has the molecular formula C51H62N2O3 and a molecular weight of 751.07 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate
• PubChem CID: 77461227
• Molecular Formula: C51H62N2O3
• Molecular Weight: 751.07 g/mol
• Exact Mass: 750.48
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate
• SMILES: CC1(C)CC[C@]2(C(=O)Nc3cccc4ccccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6cccc7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C51H62N2O3/c1-46(2)28-30-51(44(54)52-39-20-12-16-33-14-8-10-18-35(33)39)31-29-49(6)37(38(51)32-46)22-23-42-48(5)26-25-43(47(3,4)41(48)24-27-50(42,49)7)56-45(55)53-40-21-13-17-34-15-9-11-19-36(34)40/h8-22,38,41-43H,23-32H2,1-7H3,(H,52,54)(H,53,55)/t38-,41+,42-,43+,48+,49-,50-,51+/m1/s1
• InChIKey: JHGWAQHJCKYGML-RSAGAMQXSA-N
• XLogP: 13.35
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.07
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate?

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate (CID 77461227) is [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate.

What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate?

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate is CC1(C)CC[C@]2(C(=O)Nc3cccc4ccccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6cccc7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1.

What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate?

The InChIKey is JHGWAQHJCKYGML-RSAGAMQXSA-N. The full InChI is InChI=1S/C51H62N2O3/c1-46(2)28-30-51(44(54)52-39-20-12-16-33-14-8-10-18-35(33)39)31-29-49(6)37(38(51)32-46)22-23-42-48(5)26-25-43(47(3,4)41(48)24-27-50(42,49)7)56-45(55)53-40-21-13-17-34-15-9-11-19-36(34)40/h8-22,38,41-43H,23-32H2,1-7H3,(H,52,54)(H,53,55)/t38-,41+,42-,43+,48+,49-,50-,51+/m1/s1.

What are the key properties of [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate?

[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 751.07 g/mol, XLogP of 13.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 77461227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).