methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C41H66O6 — CID 10794379

IUPACmethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)[C@H](OC(=O)CCCC)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H66O6/c1-11-13-15-33(42)46-31-20-21-38(7)29(37(31,5)6)19-22-39(8)30(38)18-17-27-28-25-36(3,4)23-24-41(28,35(44)45-10)32(26-40(27,39)9)47-34(43)16-14-12-2/h17,28-32H,11-16,18-26H2,1-10H3/t28-,29+,30-,31+,32-,38+,39-,40-,41-/m1/s1
InChIKeyQZTQJHUFDOIHBB-CAHMMQMASA-N
MW654.97 g/mol
LogP9.77
Rot. Bonds9

About methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 10794379) has the molecular formula C41H66O6 and a molecular weight of 654.97 g/mol. Its IUPAC name is methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID10794379
Molecular FormulaC41H66O6
Molecular Weight654.97 g/mol
Exact Mass654.49
IUPAC Namemethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)[C@H](OC(=O)CCCC)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C41H66O6/c1-11-13-15-33(42)46-31-20-21-38(7)29(37(31,5)6)19-22-39(8)30(38)18-17-27-28-25-36(3,4)23-24-41(28,35(44)45-10)32(26-40(27,39)9)47-34(43)16-14-12-2/h17,28-32H,11-16,18-26H2,1-10H3/t28-,29+,30-,31+,32-,38+,39-,40-,41-/m1/s1
InChIKeyQZTQJHUFDOIHBB-CAHMMQMASA-N
XLogP9.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.97
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-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 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 10794379) is methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)[C@H](OC(=O)CCCC)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is QZTQJHUFDOIHBB-CAHMMQMASA-N. The full InChI is InChI=1S/C41H66O6/c1-11-13-15-33(42)46-31-20-21-38(7)29(37(31,5)6)19-22-39(8)30(38)18-17-27-28-25-36(3,4)23-24-41(28,35(44)45-10)32(26-40(27,39)9)47-34(43)16-14-12-2/h17,28-32H,11-16,18-26H2,1-10H3/t28-,29+,30-,31+,32-,38+,39-,40-,41-/m1/s1.
What are the key properties of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 654.97 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 10794379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).