2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C31H52N2O9 — CID 131887037

IUPAC2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CN
InChIInChI=1S/C31H52N2O9/c1-8-25-22(16-32)13-17(2)9-10-23(35)18(3)14-21(11-12-34)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(33(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,36,38-39H,8,11,14-16,32H2,1-7H3
InChIKeyOJWCAHQWTHTHCT-UHFFFAOYSA-N
MW596.76 g/mol
LogP1.37
Rot. Bonds7

About 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 131887037) has the molecular formula C31H52N2O9 and a molecular weight of 596.76 g/mol. Its IUPAC name is 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID131887037
Molecular FormulaC31H52N2O9
Molecular Weight596.76 g/mol
Exact Mass596.37
IUPAC Name2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CN
InChIInChI=1S/C31H52N2O9/c1-8-25-22(16-32)13-17(2)9-10-23(35)18(3)14-21(11-12-34)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(33(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,36,38-39H,8,11,14-16,32H2,1-7H3
InChIKeyOJWCAHQWTHTHCT-UHFFFAOYSA-N
XLogP1.37
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 131887037) is 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CN.
What is the InChIKey of 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is OJWCAHQWTHTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O9/c1-8-25-22(16-32)13-17(2)9-10-23(35)18(3)14-21(11-12-34)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(33(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,36,38-39H,8,11,14-16,32H2,1-7H3.
What are the key properties of 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 596.76 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 131887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).