[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

C31H48ClN3O7 — CID 75297893

IUPAC[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC(=CCC(O)C(C)C=C(C)C=CC=CC(=O)NC(C(=O)NC=CCC(CC=C(C)Cl)OC(N)=O)C(C)(C)C)CO
InChIInChI=1S/C31H48ClN3O7/c1-21(19-22(2)26(37)17-16-25(20-36)41-7)11-8-9-13-27(38)35-28(31(4,5)6)29(39)34-18-10-12-24(42-30(33)40)15-14-23(3)32/h8-11,13-14,16,18-19,22,24,26,28,36-37H,12,15,17,20H2,1-7H3,(H2,33,40)(H,34,39)(H,35,38)
InChIKeyCUXSQBDRKIHXBH-UHFFFAOYSA-N
MW610.19 g/mol
LogP4.50
Rot. Bonds17

About [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 75297893) has the molecular formula C31H48ClN3O7 and a molecular weight of 610.19 g/mol. Its IUPAC name is [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID75297893
Molecular FormulaC31H48ClN3O7
Molecular Weight610.19 g/mol
Exact Mass609.32
IUPAC Name[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC(=CCC(O)C(C)C=C(C)C=CC=CC(=O)NC(C(=O)NC=CCC(CC=C(C)Cl)OC(N)=O)C(C)(C)C)CO
InChIInChI=1S/C31H48ClN3O7/c1-21(19-22(2)26(37)17-16-25(20-36)41-7)11-8-9-13-27(38)35-28(31(4,5)6)29(39)34-18-10-12-24(42-30(33)40)15-14-23(3)32/h8-11,13-14,16,18-19,22,24,26,28,36-37H,12,15,17,20H2,1-7H3,(H2,33,40)(H,34,39)(H,35,38)
InChIKeyCUXSQBDRKIHXBH-UHFFFAOYSA-N
XLogP4.50
TPSA160.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.19
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 75297893) is [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is COC(=CCC(O)C(C)C=C(C)C=CC=CC(=O)NC(C(=O)NC=CCC(CC=C(C)Cl)OC(N)=O)C(C)(C)C)CO.
What is the InChIKey of [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is CUXSQBDRKIHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48ClN3O7/c1-21(19-22(2)26(37)17-16-25(20-36)41-7)11-8-9-13-27(38)35-28(31(4,5)6)29(39)34-18-10-12-24(42-30(33)40)15-14-23(3)32/h8-11,13-14,16,18-19,22,24,26,28,36-37H,12,15,17,20H2,1-7H3,(H2,33,40)(H,34,39)(H,35,38).
What are the key properties of [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 610.19 g/mol, XLogP of 4.50, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 75297893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).