[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

C44H66O4Si — CID 67952353

IUPAC[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
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIInChI=1S/C44H66O4Si/c1-38(2,3)49(12,13)48-37(46)44-26-24-39(4,5)28-33(44)32-18-19-35-41(8)22-20-31(29-14-16-30(17-15-29)36(45)47-11)40(6,7)34(41)21-23-43(35,10)42(32,9)25-27-44/h14-18,20,33-35H,19,21-28H2,1-13H3/t33-,34-,35+,41-,42+,43+,44-/m0/s1
InChIKeyNVVZYZHMPCMBDN-HAJYZLMCSA-N
MW687.09 g/mol
LogP11.82
Rot. Bonds4

About [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

[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 (PubChem CID 67952353) has the molecular formula C44H66O4Si and a molecular weight of 687.09 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67952353
Molecular FormulaC44H66O4Si
Molecular Weight687.09 g/mol
Exact Mass686.47
IUPAC Name[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
SMILESCOC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIInChI=1S/C44H66O4Si/c1-38(2,3)49(12,13)48-37(46)44-26-24-39(4,5)28-33(44)32-18-19-35-41(8)22-20-31(29-14-16-30(17-15-29)36(45)47-11)40(6,7)34(41)21-23-43(35,10)42(32,9)25-27-44/h14-18,20,33-35H,19,21-28H2,1-13H3/t33-,34-,35+,41-,42+,43+,44-/m0/s1
InChIKeyNVVZYZHMPCMBDN-HAJYZLMCSA-N
XLogP11.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
[tert-butyl(dimethyl)silyl] 1-(3-bromoprop-1-en-2-yl)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90314548
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[tert-butyl(dimethyl)silyl]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 10698548
(1S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-10-(4-carboxyphenyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 67952653
methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
CID 131879241
methyl (4aS,6aR,6aS,6bR,8aR,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 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,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 162953517
methyl (4aS,6aS,6bR,10S,12aR)-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 71078945
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
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
methyl (4aS,6aS,6aS,6bR,8aS,11Z,12aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 97311756
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.
What is the InChIKey of [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?
The InChIKey is NVVZYZHMPCMBDN-HAJYZLMCSA-N. The full InChI is InChI=1S/C44H66O4Si/c1-38(2,3)49(12,13)48-37(46)44-26-24-39(4,5)28-33(44)32-18-19-35-41(8)22-20-31(29-14-16-30(17-15-29)36(45)47-11)40(6,7)34(41)21-23-43(35,10)42(32,9)25-27-44/h14-18,20,33-35H,19,21-28H2,1-13H3/t33-,34-,35+,41-,42+,43+,44-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 687.09 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67952353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).