[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate

C33H48N2O7 — CID 72778856

IUPAC[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate
SMILESCC(C)=CC(=O)NC=CC(C)=CC(C)C1CC(C)=CC=CCCCC(OC(N)=O)C(O)C(O)C=CCCC=CC(=O)O1
InChIInChI=1S/C33H48N2O7/c1-23(2)20-30(37)35-19-18-25(4)21-26(5)29-22-24(3)14-10-6-8-12-16-28(42-33(34)40)32(39)27(36)15-11-7-9-13-17-31(38)41-29/h6,10-11,13-15,17-21,26-29,32,36,39H,7-9,12,16,22H2,1-5H3,(H2,34,40)(H,35,37)
InChIKeyBMKCISMFGDXUPH-UHFFFAOYSA-N
MW584.75 g/mol
LogP5.23
Rot. Bonds6

About [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate

[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate (PubChem CID 72778856) has the molecular formula C33H48N2O7 and a molecular weight of 584.75 g/mol. Its IUPAC name is [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate.

Molecular Properties

Compound Name[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate
PubChem CID72778856
Molecular FormulaC33H48N2O7
Molecular Weight584.75 g/mol
Exact Mass584.35
IUPAC Name[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate
SMILESCC(C)=CC(=O)NC=CC(C)=CC(C)C1CC(C)=CC=CCCCC(OC(N)=O)C(O)C(O)C=CCCC=CC(=O)O1
InChIInChI=1S/C33H48N2O7/c1-23(2)20-30(37)35-19-18-25(4)21-26(5)29-22-24(3)14-10-6-8-12-16-28(42-33(34)40)32(39)27(36)15-11-7-9-13-17-31(38)41-29/h6,10-11,13-15,17-21,26-29,32,36,39H,7-9,12,16,22H2,1-5H3,(H2,34,40)(H,35,37)
InChIKeyBMKCISMFGDXUPH-UHFFFAOYSA-N
XLogP5.23
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate?
The IUPAC name of [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate (CID 72778856) is [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate.
What is the SMILES notation for [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate?
The canonical SMILES for [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate is CC(C)=CC(=O)NC=CC(C)=CC(C)C1CC(C)=CC=CCCCC(OC(N)=O)C(O)C(O)C=CCCC=CC(=O)O1.
What is the InChIKey of [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate?
The InChIKey is BMKCISMFGDXUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O7/c1-23(2)20-30(37)35-19-18-25(4)21-26(5)29-22-24(3)14-10-6-8-12-16-28(42-33(34)40)32(39)27(36)15-11-7-9-13-17-31(38)41-29/h6,10-11,13-15,17-21,26-29,32,36,39H,7-9,12,16,22H2,1-5H3,(H2,34,40)(H,35,37).
What are the key properties of [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate?
[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate has a molecular weight of 584.75 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate is sourced from PubChem (CID 72778856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).