methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate

C37H59NO4 — CID 90681407

IUPACmethyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H59NO4/c1-22(2)21-26(31(40)42-10)38-32(41)37-18-13-23(3)24(4)30(37)25-11-12-28-34(7)16-15-29(39)33(5,6)27(34)14-17-36(28,9)35(25,8)19-20-37/h11,22-24,26-28,30H,12-21H2,1-10H3,(H,38,41)/t23-,24+,26?,27+,28-,30+,34+,35-,36-,37+/m1/s1
InChIKeyJQIYTNYNVOOZDE-PVKSFZAJSA-N
MW581.88 g/mol
LogP7.92
Rot. Bonds5

About methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate

methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate (PubChem CID 90681407) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate
PubChem CID90681407
Molecular FormulaC37H59NO4
Molecular Weight581.88 g/mol
Exact Mass581.44
IUPAC Namemethyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H59NO4/c1-22(2)21-26(31(40)42-10)38-32(41)37-18-13-23(3)24(4)30(37)25-11-12-28-34(7)16-15-29(39)33(5,6)27(34)14-17-36(28,9)35(25,8)19-20-37/h11,22-24,26-28,30H,12-21H2,1-10H3,(H,38,41)/t23-,24+,26?,27+,28-,30+,34+,35-,36-,37+/m1/s1
InChIKeyJQIYTNYNVOOZDE-PVKSFZAJSA-N
XLogP7.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate (CID 90681407) is methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate?
The InChIKey is JQIYTNYNVOOZDE-PVKSFZAJSA-N. The full InChI is InChI=1S/C37H59NO4/c1-22(2)21-26(31(40)42-10)38-32(41)37-18-13-23(3)24(4)30(37)25-11-12-28-34(7)16-15-29(39)33(5,6)27(34)14-17-36(28,9)35(25,8)19-20-37/h11,22-24,26-28,30H,12-21H2,1-10H3,(H,38,41)/t23-,24+,26?,27+,28-,30+,34+,35-,36-,37+/m1/s1.
What are the key properties of methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate has a molecular weight of 581.88 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 90681407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).