[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate

C30H27NO4 — CID 163170691

IUPAC[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate
SMILESCC[C@H](C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]12
InChIInChI=1S/C30H27NO4/c1-4-16(2)18-9-14-23-24(15-18)26-22-8-6-5-7-21(22)25(23)27-28(26)30(34)31(29(27)33)19-10-12-20(13-11-19)35-17(3)32/h5-16,25-28H,4H2,1-3H3/t16-,25-,26-,27-,28+/m0/s1
InChIKeyVGNRLFMMGIJRLT-RPYCUPDLSA-N
MW465.55 g/mol
LogP5.52
Rot. Bonds4

About [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate

[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate (PubChem CID 163170691) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate
PubChem CID163170691
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate
SMILESCC[C@H](C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]12
InChIInChI=1S/C30H27NO4/c1-4-16(2)18-9-14-23-24(15-18)26-22-8-6-5-7-21(22)25(23)27-28(26)30(34)31(29(27)33)19-10-12-20(13-11-19)35-17(3)32/h5-16,25-28H,4H2,1-3H3/t16-,25-,26-,27-,28+/m0/s1
InChIKeyVGNRLFMMGIJRLT-RPYCUPDLSA-N
XLogP5.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate with MolForge

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Related Compounds

17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675691
17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675637
(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163155693
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-methylprop-2-enoate
CID 1100274
17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675618
17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675664
[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 98509639
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] prop-2-enoate
CID 1100277
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate
CID 1216714
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate?
The IUPAC name of [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate (CID 163170691) is [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate.
What is the SMILES notation for [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate?
The canonical SMILES for [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate is CC[C@H](C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]12.
What is the InChIKey of [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate?
The InChIKey is VGNRLFMMGIJRLT-RPYCUPDLSA-N. The full InChI is InChI=1S/C30H27NO4/c1-4-16(2)18-9-14-23-24(15-18)26-22-8-6-5-7-21(22)25(23)27-28(26)30(34)31(29(27)33)19-10-12-20(13-11-19)35-17(3)32/h5-16,25-28H,4H2,1-3H3/t16-,25-,26-,27-,28+/m0/s1.
What are the key properties of [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate?
[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate has a molecular weight of 465.55 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate is sourced from PubChem (CID 163170691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).