(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid

C48H77NO11 — CID 143004313

IUPAC(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCC/C(C)=C/C=C/C=C/CCC(C)C(=O)[C@H](OC)C(O)/C(C)=C/CC(=O)CCC(C)CC1CCCC(OC)C1.CC1CCCOC1(O)C(=O)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C34H56O5.C14H21NO6/c1-8-25(2)15-12-10-9-11-13-16-27(4)32(36)34(39-7)33(37)28(5)20-22-30(35)21-19-26(3)23-29-17-14-18-31(24-29)38-6;1-9-5-4-8-21-14(9,20)11(16)12(17)15-7-3-2-6-10(15)13(18)19/h9-12,15,20,26-27,29,31,33-34,37H,8,13-14,16-19,21-24H2,1-7H3;9-10,20H,2-8H2,1H3,(H,18,19)/b11-9+,12-10+,25-15+,28-20+;/t26?,27?,29?,31?,33?,34-;/m0./s1
InChIKeyZVFJCZJHQFEEDL-NXWCYJMNSA-N
MW844.14 g/mol
LogP7.89
Rot. Bonds22

About (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid

(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 143004313) has the molecular formula C48H77NO11 and a molecular weight of 844.14 g/mol. Its IUPAC name is (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
PubChem CID143004313
Molecular FormulaC48H77NO11
Molecular Weight844.14 g/mol
Exact Mass843.55
IUPAC Name(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCC/C(C)=C/C=C/C=C/CCC(C)C(=O)[C@H](OC)C(O)/C(C)=C/CC(=O)CCC(C)CC1CCCC(OC)C1.CC1CCCOC1(O)C(=O)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C34H56O5.C14H21NO6/c1-8-25(2)15-12-10-9-11-13-16-27(4)32(36)34(39-7)33(37)28(5)20-22-30(35)21-19-26(3)23-29-17-14-18-31(24-29)38-6;1-9-5-4-8-21-14(9,20)11(16)12(17)15-7-3-2-6-10(15)13(18)19/h9-12,15,20,26-27,29,31,33-34,37H,8,13-14,16-19,21-24H2,1-7H3;9-10,20H,2-8H2,1H3,(H,18,19)/b11-9+,12-10+,25-15+,28-20+;/t26?,27?,29?,31?,33?,34-;/m0./s1
InChIKeyZVFJCZJHQFEEDL-NXWCYJMNSA-N
XLogP7.89
TPSA176.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.14
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The IUPAC name of (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid (CID 143004313) is (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid is CC/C(C)=C/C=C/C=C/CCC(C)C(=O)[C@H](OC)C(O)/C(C)=C/CC(=O)CCC(C)CC1CCCC(OC)C1.CC1CCCOC1(O)C(=O)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The InChIKey is ZVFJCZJHQFEEDL-NXWCYJMNSA-N. The full InChI is InChI=1S/C34H56O5.C14H21NO6/c1-8-25(2)15-12-10-9-11-13-16-27(4)32(36)34(39-7)33(37)28(5)20-22-30(35)21-19-26(3)23-29-17-14-18-31(24-29)38-6;1-9-5-4-8-21-14(9,20)11(16)12(17)15-7-3-2-6-10(15)13(18)19/h9-12,15,20,26-27,29,31,33-34,37H,8,13-14,16-19,21-24H2,1-7H3;9-10,20H,2-8H2,1H3,(H,18,19)/b11-9+,12-10+,25-15+,28-20+;/t26?,27?,29?,31?,33?,34-;/m0./s1.
What are the key properties of (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid?
(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 844.14 g/mol, XLogP of 7.89, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 143004313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).