[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

C33H48N2O7 — CID 90955839

IUPAC[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILESCC(C)=CC(=O)NC=CC(C)=C[C@@H](C)[C@H]1CC(C)=CC=CCC[C@@H](OC(N)=O)[C@H](O)C=C[C@H](O)CCCC=CC(=O)O1
InChIInChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/t26-,27-,28-,29-,30-/m1/s1
InChIKeyHEOKDDVDVGNHMR-XZTOTZIXSA-N
MW584.75 g/mol
LogP5.23
Rot. Bonds6

About [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (PubChem CID 90955839) has the molecular formula C33H48N2O7 and a molecular weight of 584.75 g/mol. Its IUPAC name is [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

Molecular Properties

Compound Name[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
PubChem CID90955839
Molecular FormulaC33H48N2O7
Molecular Weight584.75 g/mol
Exact Mass584.35
IUPAC Name[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILESCC(C)=CC(=O)NC=CC(C)=C[C@@H](C)[C@H]1CC(C)=CC=CCC[C@@H](OC(N)=O)[C@H](O)C=C[C@H](O)CCCC=CC(=O)O1
InChIInChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/t26-,27-,28-,29-,30-/m1/s1
InChIKeyHEOKDDVDVGNHMR-XZTOTZIXSA-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'}

Analyze [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The IUPAC name of [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (CID 90955839) is [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.
What is the SMILES notation for [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The canonical SMILES for [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is CC(C)=CC(=O)NC=CC(C)=C[C@@H](C)[C@H]1CC(C)=CC=CCC[C@@H](OC(N)=O)[C@H](O)C=C[C@H](O)CCCC=CC(=O)O1.
What is the InChIKey of [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The InChIKey is HEOKDDVDVGNHMR-XZTOTZIXSA-N. The full InChI is InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/t26-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-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 [(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is sourced from PubChem (CID 90955839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).