benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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

C37H54O4 — CID 24881500

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H54O4/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27(38)30(39)33(3,4)28(34)15-16-36(29,35)7/h8-13,26-30,38-39H,14-23H2,1-7H3/t26-,27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
InChIKeyVCQDNEMHUASJMM-RYMRHRFCSA-N
MW562.84 g/mol
LogP7.86
Rot. Bonds3

About benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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 24881500) has the molecular formula C37H54O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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 CID24881500
Molecular FormulaC37H54O4
Molecular Weight562.84 g/mol
Exact Mass562.40
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H54O4/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27(38)30(39)33(3,4)28(34)15-16-36(29,35)7/h8-13,26-30,38-39H,14-23H2,1-7H3/t26-,27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
InChIKeyVCQDNEMHUASJMM-RYMRHRFCSA-N
XLogP7.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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 24881500) is benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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 VCQDNEMHUASJMM-RYMRHRFCSA-N. The full InChI is InChI=1S/C37H54O4/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27(38)30(39)33(3,4)28(34)15-16-36(29,35)7/h8-13,26-30,38-39H,14-23H2,1-7H3/t26-,27-,28-,29+,30-,34-,35+,36+,37-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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,10R,11S,12aR,14bS)-10,11-dihydroxy-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 562.84 g/mol, XLogP of 7.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-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 24881500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).