(3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

C37H57NO3 — CID 145476086

IUPAC(3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
SMILESC=C1CCC(C)C(C2CC2)CC(C(/C=C/C2CC=CCCC2)CCC)OC(=O)/C=C\CC2C=CCC(CC(N)C1)O2
InChIInChI=1S/C37H57NO3/c1-4-11-31(21-20-29-12-7-5-6-8-13-29)36-26-35(30-22-23-30)28(3)19-18-27(2)24-32(38)25-34-16-9-14-33(40-34)15-10-17-37(39)41-36/h5,7,9-10,14,17,20-21,28-36H,2,4,6,8,11-13,15-16,18-19,22-26,38H2,1,3H3/b17-10-,21-20+
InChIKeyVABQVPRPIPQKFL-KQHCDTJNSA-N
MW563.87 g/mol
LogP8.79
Rot. Bonds6

About (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

(3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (PubChem CID 145476086) has the molecular formula C37H57NO3 and a molecular weight of 563.87 g/mol. Its IUPAC name is (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.

Molecular Properties

Compound Name(3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
PubChem CID145476086
Molecular FormulaC37H57NO3
Molecular Weight563.87 g/mol
Exact Mass563.43
IUPAC Name(3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
SMILESC=C1CCC(C)C(C2CC2)CC(C(/C=C/C2CC=CCCC2)CCC)OC(=O)/C=C\CC2C=CCC(CC(N)C1)O2
InChIInChI=1S/C37H57NO3/c1-4-11-31(21-20-29-12-7-5-6-8-13-29)36-26-35(30-22-23-30)28(3)19-18-27(2)24-32(38)25-34-16-9-14-33(40-34)15-10-17-37(39)41-36/h5,7,9-10,14,17,20-21,28-36H,2,4,6,8,11-13,15-16,18-19,22-26,38H2,1,3H3/b17-10-,21-20+
InChIKeyVABQVPRPIPQKFL-KQHCDTJNSA-N
XLogP8.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
The IUPAC name of (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (CID 145476086) is (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.
What is the SMILES notation for (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
The canonical SMILES for (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is C=C1CCC(C)C(C2CC2)CC(C(/C=C/C2CC=CCCC2)CCC)OC(=O)/C=C\CC2C=CCC(CC(N)C1)O2.
What is the InChIKey of (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
The InChIKey is VABQVPRPIPQKFL-KQHCDTJNSA-N. The full InChI is InChI=1S/C37H57NO3/c1-4-11-31(21-20-29-12-7-5-6-8-13-29)36-26-35(30-22-23-30)28(3)19-18-27(2)24-32(38)25-34-16-9-14-33(40-34)15-10-17-37(39)41-36/h5,7,9-10,14,17,20-21,28-36H,2,4,6,8,11-13,15-16,18-19,22-26,38H2,1,3H3/b17-10-,21-20+.
What are the key properties of (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
(3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one has a molecular weight of 563.87 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-15-amino-7-[(E)-1-cyclohept-3-en-1-ylhex-1-en-3-yl]-9-cyclopropyl-10-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is sourced from PubChem (CID 145476086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).