[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

C30H37NO6 — CID 58560015

IUPAC[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILESC=C1[C@@H](O)C2/C=C/C[C@H](C)C(=O)C(C)(O)/C=C/C(OC(C)=O)C23C(=O)NC(Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23?,24?,25-,26+,29?,30?/m0/s1
InChIKeySDZRWUKZFQQKKV-UXISGTEYSA-N
MW507.63 g/mol
LogP2.92
Rot. Bonds3

About [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate (PubChem CID 58560015) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
PubChem CID58560015
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILESC=C1[C@@H](O)C2/C=C/C[C@H](C)C(=O)C(C)(O)/C=C/C(OC(C)=O)C23C(=O)NC(Cc2ccccc2)[C@@H]3[C@@H]1C
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23?,24?,25-,26+,29?,30?/m0/s1
InChIKeySDZRWUKZFQQKKV-UXISGTEYSA-N
XLogP2.92
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The IUPAC name of [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate (CID 58560015) is [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate.
What is the SMILES notation for [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The canonical SMILES for [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate is C=C1[C@@H](O)C2/C=C/C[C@H](C)C(=O)C(C)(O)/C=C/C(OC(C)=O)C23C(=O)NC(Cc2ccccc2)[C@@H]3[C@@H]1C.
What is the InChIKey of [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
The InChIKey is SDZRWUKZFQQKKV-UXISGTEYSA-N. The full InChI is InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23?,24?,25-,26+,29?,30?/m0/s1.
What are the key properties of [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate?
[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate has a molecular weight of 507.63 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate is sourced from PubChem (CID 58560015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).