(2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid

C32H45ClN2O6 — CID 135546286

IUPAC(2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid
SMILESCOc1c(Cl)c(C)c(/C=N/CCCC[C@@H](NC(C)=O)C(=O)O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C32H45ClN2O6/c1-19(15-16-32(6)20(2)12-14-27(37)22(32)4)11-13-24-29(38)25(21(3)28(33)30(24)41-7)18-34-17-9-8-10-26(31(39)40)35-23(5)36/h11,15-16,18,20,22,26,38H,8-10,12-14,17H2,1-7H3,(H,35,36)(H,39,40)/b16-15+,19-11+,34-18+/t20-,22+,26-,32+/m1/s1
InChIKeyRRVRGDTVRBMGQE-QUMIYQPDSA-N
MW589.17 g/mol
LogP6.23
Rot. Bonds13

About (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid

(2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid (PubChem CID 135546286) has the molecular formula C32H45ClN2O6 and a molecular weight of 589.17 g/mol. Its IUPAC name is (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid
PubChem CID135546286
Molecular FormulaC32H45ClN2O6
Molecular Weight589.17 g/mol
Exact Mass588.30
IUPAC Name(2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid
SMILESCOc1c(Cl)c(C)c(/C=N/CCCC[C@@H](NC(C)=O)C(=O)O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C32H45ClN2O6/c1-19(15-16-32(6)20(2)12-14-27(37)22(32)4)11-13-24-29(38)25(21(3)28(33)30(24)41-7)18-34-17-9-8-10-26(31(39)40)35-23(5)36/h11,15-16,18,20,22,26,38H,8-10,12-14,17H2,1-7H3,(H,35,36)(H,39,40)/b16-15+,19-11+,34-18+/t20-,22+,26-,32+/m1/s1
InChIKeyRRVRGDTVRBMGQE-QUMIYQPDSA-N
XLogP6.23
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.17
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
The IUPAC name of (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid (CID 135546286) is (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid.
What is the SMILES notation for (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
The canonical SMILES for (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid is COc1c(Cl)c(C)c(/C=N/CCCC[C@@H](NC(C)=O)C(=O)O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
The InChIKey is RRVRGDTVRBMGQE-QUMIYQPDSA-N. The full InChI is InChI=1S/C32H45ClN2O6/c1-19(15-16-32(6)20(2)12-14-27(37)22(32)4)11-13-24-29(38)25(21(3)28(33)30(24)41-7)18-34-17-9-8-10-26(31(39)40)35-23(5)36/h11,15-16,18,20,22,26,38H,8-10,12-14,17H2,1-7H3,(H,35,36)(H,39,40)/b16-15+,19-11+,34-18+/t20-,22+,26-,32+/m1/s1.
What are the key properties of (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
(2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid has a molecular weight of 589.17 g/mol, XLogP of 6.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-6-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid is sourced from PubChem (CID 135546286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).