methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C42H59N3O4 — CID 102339855

IUPACmethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(-c6ccccc6)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C42H59N3O4/c1-37(2)22-24-42(36(47)48-8)25-23-40(6)30(31(42)26-37)15-16-33-39(5)20-19-34(38(3,4)32(39)18-21-41(33,40)7)49-35(46)17-14-28-27-45(44-43-28)29-12-10-9-11-13-29/h9-13,15,27,31-34H,14,16-26H2,1-8H3/t31-,32-,33+,34-,39-,40+,41+,42-/m0/s1
InChIKeyAYLRYTOWKMVZIN-DKLSOEIZSA-N
MW669.95 g/mol
LogP9.09
Rot. Bonds6

About methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 102339855) has the molecular formula C42H59N3O4 and a molecular weight of 669.95 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID102339855
Molecular FormulaC42H59N3O4
Molecular Weight669.95 g/mol
Exact Mass669.45
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(-c6ccccc6)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C42H59N3O4/c1-37(2)22-24-42(36(47)48-8)25-23-40(6)30(31(42)26-37)15-16-33-39(5)20-19-34(38(3,4)32(39)18-21-41(33,40)7)49-35(46)17-14-28-27-45(44-43-28)29-12-10-9-11-13-29/h9-13,15,27,31-34H,14,16-26H2,1-8H3/t31-,32-,33+,34-,39-,40+,41+,42-/m0/s1
InChIKeyAYLRYTOWKMVZIN-DKLSOEIZSA-N
XLogP9.09
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.95
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-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 methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 102339855) is methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(-c6ccccc6)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is AYLRYTOWKMVZIN-DKLSOEIZSA-N. The full InChI is InChI=1S/C42H59N3O4/c1-37(2)22-24-42(36(47)48-8)25-23-40(6)30(31(42)26-37)15-16-33-39(5)20-19-34(38(3,4)32(39)18-21-41(33,40)7)49-35(46)17-14-28-27-45(44-43-28)29-12-10-9-11-13-29/h9-13,15,27,31-34H,14,16-26H2,1-8H3/t31-,32-,33+,34-,39-,40+,41+,42-/m0/s1.
What are the key properties of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 669.95 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3-(1-phenyltriazol-4-yl)propanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 102339855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).