benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C39H55NO5 — CID 90683280

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N/O
InChIInChI=1S/C39H55NO5/c1-26(41)45-32-16-17-35(4)30(36(32,5)25-40-43)15-18-38(7)31(35)14-13-28-29-23-34(2,3)19-21-39(29,22-20-37(28,38)6)33(42)44-24-27-11-9-8-10-12-27/h8-13,25,29-32,43H,14-24H2,1-7H3/b40-25+/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyTTZPVWGUIXVNCJ-KBKKULSPSA-N
MW617.87 g/mol
LogP8.90
Rot. Bonds5

About benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 90683280) has the molecular formula C39H55NO5 and a molecular weight of 617.87 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-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,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID90683280
Molecular FormulaC39H55NO5
Molecular Weight617.87 g/mol
Exact Mass617.41
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N/O
InChIInChI=1S/C39H55NO5/c1-26(41)45-32-16-17-35(4)30(36(32,5)25-40-43)15-18-38(7)31(35)14-13-28-29-23-34(2,3)19-21-39(29,22-20-37(28,38)6)33(42)44-24-27-11-9-8-10-12-27/h8-13,25,29-32,43H,14-24H2,1-7H3/b40-25+/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyTTZPVWGUIXVNCJ-KBKKULSPSA-N
XLogP8.90
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

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(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563444
Benzyl (20beta)-3beta-hydroxy-12-oxoolean-12-en-29-oate
CID 104043
Benzyl ursolate
CID 67952979
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-chloroacetyl)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 53306207
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-azidoacetyl)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 53306208
benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11753347
Oleanolic acid benzoate
CID 12094720
Benzyl Augustate
CID 24881500
(4aS,6aS,6bR,8aS,12aS,12bR,14bS)-benzyl 2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 25099095
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 25155600

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-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,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 90683280) is benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-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,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-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,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N/O.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is TTZPVWGUIXVNCJ-KBKKULSPSA-N. The full InChI is InChI=1S/C39H55NO5/c1-26(41)45-32-16-17-35(4)30(36(32,5)25-40-43)15-18-38(7)31(35)14-13-28-29-23-34(2,3)19-21-39(29,22-20-37(28,38)6)33(42)44-24-27-11-9-8-10-12-27/h8-13,25,29-32,43H,14-24H2,1-7H3/b40-25+/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 617.87 g/mol, XLogP of 8.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-[(E)-hydroxyiminomethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 90683280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).