benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C44H59NO4 — CID 53306375

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(N)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H59NO4/c1-39(2)23-25-44(38(47)48-28-29-11-9-8-10-12-29)26-24-42(6)32(33(44)27-39)17-18-35-41(5)21-20-36(40(3,4)34(41)19-22-43(35,42)7)49-37(46)30-13-15-31(45)16-14-30/h8-17,33-36H,18-28,45H2,1-7H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1
InChIKeyLHJGYVBWMLATSY-HXYXQYRMSA-N
MW665.96 g/mol
LogP10.34
Rot. Bonds5

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 53306375) has the molecular formula C44H59NO4 and a molecular weight of 665.96 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID53306375
Molecular FormulaC44H59NO4
Molecular Weight665.96 g/mol
Exact Mass665.44
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(N)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H59NO4/c1-39(2)23-25-44(38(47)48-28-29-11-9-8-10-12-29)26-24-42(6)32(33(44)27-39)17-18-35-41(5)21-20-36(40(3,4)34(41)19-22-43(35,42)7)49-37(46)30-13-15-31(45)16-14-30/h8-17,33-36H,18-28,45H2,1-7H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1
InChIKeyLHJGYVBWMLATSY-HXYXQYRMSA-N
XLogP10.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.96
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 53306375) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-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,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-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(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(N)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is LHJGYVBWMLATSY-HXYXQYRMSA-N. The full InChI is InChI=1S/C44H59NO4/c1-39(2)23-25-44(38(47)48-28-29-11-9-8-10-12-29)26-24-42(6)32(33(44)27-39)17-18-35-41(5)21-20-36(40(3,4)34(41)19-22-43(35,42)7)49-37(46)30-13-15-31(45)16-14-30/h8-17,33-36H,18-28,45H2,1-7H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 665.96 g/mol, XLogP of 10.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 53306375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).