benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C46H60N2O5 — CID 46912761

About benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 46912761) has the molecular formula C46H60N2O5 and a molecular weight of 721.00 g/mol. Its IUPAC name is benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 46912761
• Molecular Formula: C46H60N2O5
• Molecular Weight: 721.00 g/mol
• Exact Mass: 720.45
• IUPAC Name: benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](NC(=O)/C=C/c6ccc([N+](=O)[O-])cc6)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C46H60N2O5/c1-41(2)25-27-46(40(50)53-30-32-11-9-8-10-12-32)28-26-44(6)34(35(46)29-41)18-19-37-43(5)23-22-38(42(3,4)36(43)21-24-45(37,44)7)47-39(49)20-15-31-13-16-33(17-14-31)48(51)52/h8-18,20,35-38H,19,21-30H2,1-7H3,(H,47,49)/b20-15+/t35?,36?,37?,38-,43-,44+,45+,46-/m0/s1
• InChIKey: AIGIUFKDTRRBAM-XJPYMXFXSA-N
• XLogP: 10.64
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.00
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 46912761) is benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](NC(=O)/C=C/c6ccc([N+](=O)[O-])cc6)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is AIGIUFKDTRRBAM-XJPYMXFXSA-N. The full InChI is InChI=1S/C46H60N2O5/c1-41(2)25-27-46(40(50)53-30-32-11-9-8-10-12-32)28-26-44(6)34(35(46)29-41)18-19-37-43(5)23-22-38(42(3,4)36(43)21-24-45(37,44)7)47-39(49)20-15-31-13-16-33(17-14-31)48(51)52/h8-18,20,35-38H,19,21-30H2,1-7H3,(H,47,49)/b20-15+/t35?,36?,37?,38-,43-,44+,45+,46-/m0/s1.

What are the key properties of benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 721.00 g/mol, XLogP of 10.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 46912761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).