methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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

C39H62O6 — CID 10627759

IUPACmethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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
SMILESCCCC(=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)CCC)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C39H62O6/c1-11-13-31(40)44-29-18-19-36(7)27(35(29,5)6)17-20-37(8)28(36)16-15-25-26-23-34(3,4)21-22-39(26,33(42)43-10)30(24-38(25,37)9)45-32(41)14-12-2/h15,26-30H,11-14,16-24H2,1-10H3/t26-,27+,28-,29+,30-,36+,37-,38-,39-/m1/s1
InChIKeyOWYZSZOAYIZNEY-AOWDRKLESA-N
MW626.92 g/mol
LogP8.99
Rot. Bonds7

About methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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

methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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 (PubChem CID 10627759) has the molecular formula C39H62O6 and a molecular weight of 626.92 g/mol. Its IUPAC name is methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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.

Molecular Properties

Compound Namemethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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
PubChem CID10627759
Molecular FormulaC39H62O6
Molecular Weight626.92 g/mol
Exact Mass626.45
IUPAC Namemethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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
SMILESCCCC(=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)CCC)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C39H62O6/c1-11-13-31(40)44-29-18-19-36(7)27(35(29,5)6)17-20-37(8)28(36)16-15-25-26-23-34(3,4)21-22-39(26,33(42)43-10)30(24-38(25,37)9)45-32(41)14-12-2/h15,26-30H,11-14,16-24H2,1-10H3/t26-,27+,28-,29+,30-,36+,37-,38-,39-/m1/s1
InChIKeyOWYZSZOAYIZNEY-AOWDRKLESA-N
XLogP8.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 58.99
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)-5,10-di(butanoyloxy)-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 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)-5,10-di(butanoyloxy)-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?
The IUPAC name of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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 10627759) is methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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.
What is the SMILES notation for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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?
The canonical SMILES for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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 is CCCC(=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)CCC)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)-5,10-di(butanoyloxy)-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?
The InChIKey is OWYZSZOAYIZNEY-AOWDRKLESA-N. The full InChI is InChI=1S/C39H62O6/c1-11-13-31(40)44-29-18-19-36(7)27(35(29,5)6)17-20-37(8)28(36)16-15-25-26-23-34(3,4)21-22-39(26,33(42)43-10)30(24-38(25,37)9)45-32(41)14-12-2/h15,26-30H,11-14,16-24H2,1-10H3/t26-,27+,28-,29+,30-,36+,37-,38-,39-/m1/s1.
What are the key properties of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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?
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-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 has a molecular weight of 626.92 g/mol, XLogP of 8.99, 7 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)-5,10-di(butanoyloxy)-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 is sourced from PubChem (CID 10627759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).