[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 163087541

IUPAC[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](OC(C)=O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H]1O
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)/t17-,18+,22-,23+,24-,25+,26+,29+,30-/m0/s1
InChIKeySDZRWUKZFQQKKV-DTFOXLNGSA-N
MW507.63 g/mol
LogP2.92
Rot. Bonds3

About [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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

[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 163087541) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 CID163087541
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](OC(C)=O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H]1O
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)/t17-,18+,22-,23+,24-,25+,26+,29+,30-/m0/s1
InChIKeySDZRWUKZFQQKKV-DTFOXLNGSA-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 [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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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Related Compounds

[(1R,2R,3Z,5R,7R,9Z,11S,12S,14R,15R,16R)-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 98475982
[(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
[(1R,2R,3Z,5R,7S,11R,12S,14S,15R,16S)-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 166604442
[(1R,2R,3E,5R,7R,9E,11R,12S,15S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 98294583
[(1R,2R,5R,7S,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 125183311
[(1R,2R,5R,7R,11R,12S,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 154825559
[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 162957261
[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
CID 11970174
[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
CID 131875473
[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 23241246
(2R,3E,5R,7S,9E,11S,14R,15R,16R)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
CID 139588745
[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 53316349

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 163087541) is [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](OC(C)=O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H]1O.
What is the InChIKey of [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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-DTFOXLNGSA-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)/t17-,18+,22-,23+,24-,25+,26+,29+,30-/m0/s1.
What are the key properties of [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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?
[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 [(1S,2S,5R,7S,11R,12S,14S,15S,16R)-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 163087541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).