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

C39H54O5 — CID 90683279

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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=O
InChIInChI=1S/C39H54O5/c1-26(41)44-32-16-17-35(4)30(36(32,5)25-40)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)43-24-27-11-9-8-10-12-27/h8-13,25,29-32H,14-24H2,1-7H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyXBGRWARCHHCDJE-VVMZJTOISA-N
MW602.86 g/mol
LogP8.64
Rot. Bonds5

About benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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 90683279) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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 CID90683279
Molecular FormulaC39H54O5
Molecular Weight602.86 g/mol
Exact Mass602.40
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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=O
InChIInChI=1S/C39H54O5/c1-26(41)44-32-16-17-35(4)30(36(32,5)25-40)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)43-24-27-11-9-8-10-12-27/h8-13,25,29-32H,14-24H2,1-7H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyXBGRWARCHHCDJE-VVMZJTOISA-N
XLogP8.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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 90683279) is benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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=O.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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 XBGRWARCHHCDJE-VVMZJTOISA-N. The full InChI is InChI=1S/C39H54O5/c1-26(41)44-32-16-17-35(4)30(36(32,5)25-40)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)43-24-27-11-9-8-10-12-27/h8-13,25,29-32H,14-24H2,1-7H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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 602.86 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-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 90683279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).