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

C37H56O4 — CID 56676909

IUPACbenzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H56O4/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-36(7)30(25(37)22-32)26(38)21-28-34(5)15-14-29(39)33(3,4)27(34)13-16-35(28,36)6/h8-12,25-30,38-39H,13-23H2,1-7H3/t25-,26+,27-,28+,29-,30-,34-,35+,36+,37-/m0/s1
InChIKeyHCEFWAAMVPGMAE-ZHIMQJOLSA-N
MW564.85 g/mol
LogP7.94
Rot. Bonds3

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

benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate (PubChem CID 56676909) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
PubChem CID56676909
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Namebenzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H56O4/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-36(7)30(25(37)22-32)26(38)21-28-34(5)15-14-29(39)33(3,4)27(34)13-16-35(28,36)6/h8-12,25-30,38-39H,13-23H2,1-7H3/t25-,26+,27-,28+,29-,30-,34-,35+,36+,37-/m0/s1
InChIKeyHCEFWAAMVPGMAE-ZHIMQJOLSA-N
XLogP7.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate (CID 56676909) is benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate.
What is the SMILES notation for benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
The InChIKey is HCEFWAAMVPGMAE-ZHIMQJOLSA-N. The full InChI is InChI=1S/C37H56O4/c1-32(2)17-19-37(31(40)41-23-24-11-9-8-10-12-24)20-18-36(7)30(25(37)22-32)26(38)21-28-34(5)15-14-29(39)33(3,4)27(34)13-16-35(28,36)6/h8-12,25-30,38-39H,13-23H2,1-7H3/t25-,26+,27-,28+,29-,30-,34-,35+,36+,37-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate?
benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate has a molecular weight of 564.85 g/mol, XLogP of 7.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate is sourced from PubChem (CID 56676909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).