benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate

C45H58O4 — CID 67952359

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIInChI=1S/C45H58O4/c1-40(2)24-26-45(39(47)49-29-30-12-10-9-11-13-30)27-25-43(6)34(35(45)28-40)18-19-37-42(5)22-20-33(31-14-16-32(17-15-31)38(46)48-8)41(3,4)36(42)21-23-44(37,43)7/h9-18,20,35-37H,19,21-29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyAKDHEADICPAZKX-CFSNLWMVSA-N
MW662.96 g/mol
LogP11.01
Rot. Bonds5

About benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate

benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate (PubChem CID 67952359) has the molecular formula C45H58O4 and a molecular weight of 662.96 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
PubChem CID67952359
Molecular FormulaC45H58O4
Molecular Weight662.96 g/mol
Exact Mass662.43
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIInChI=1S/C45H58O4/c1-40(2)24-26-45(39(47)49-29-30-12-10-9-11-13-30)27-25-43(6)34(35(45)28-40)18-19-37-42(5)22-20-33(31-14-16-32(17-15-31)38(46)48-8)41(3,4)36(42)21-23-44(37,43)7/h9-18,20,35-37H,19,21-29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyAKDHEADICPAZKX-CFSNLWMVSA-N
XLogP11.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[tert-butyl(dimethyl)silyl] (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 67952353
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate
CID 56676899
(4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;benzyl (4aS,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-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;chloromethylbenzene
CID 158035638
benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-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 25156607
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129072471
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 166005313
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 54325805
(2,6-difluorophenyl)methyl (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 122195910
phenacyl (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 162651760
(2-fluorophenyl)methyl (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 122195908
benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 46912761
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71580320

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate (CID 67952359) is benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate is COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
The InChIKey is AKDHEADICPAZKX-CFSNLWMVSA-N. The full InChI is InChI=1S/C45H58O4/c1-40(2)24-26-45(39(47)49-29-30-12-10-9-11-13-30)27-25-43(6)34(35(45)28-40)18-19-37-42(5)22-20-33(31-14-16-32(17-15-31)38(46)48-8)41(3,4)36(42)21-23-44(37,43)7/h9-18,20,35-37H,19,21-29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 662.96 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-methoxycarbonylphenyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 67952359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).