(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate

C30H37NO4 — CID 72763381

IUPAC(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3C(c4ccccc4)=NOC32C(C)=O)C1
InChIInChI=1S/C30H37NO4/c1-18(32)30-26(27(31-35-30)20-8-6-5-7-9-20)17-25-23-11-10-21-16-22(34-19(2)33)12-14-28(21,3)24(23)13-15-29(25,30)4/h5-10,22-26H,11-17H2,1-4H3
InChIKeyWHYUBUGJFOSDJH-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.87
Rot. Bonds3

About (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate

(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate (PubChem CID 72763381) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate.

Molecular Properties

Compound Name(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate
PubChem CID72763381
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3C(c4ccccc4)=NOC32C(C)=O)C1
InChIInChI=1S/C30H37NO4/c1-18(32)30-26(27(31-35-30)20-8-6-5-7-9-20)17-25-23-11-10-21-16-22(34-19(2)33)12-14-28(21,3)24(23)13-15-29(25,30)4/h5-10,22-26H,11-17H2,1-4H3
InChIKeyWHYUBUGJFOSDJH-UHFFFAOYSA-N
XLogP5.87
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,4R,8S,9S,12S,13R,16S)-16-acetyloxy-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
CID 99565495
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 131881466
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
ethyl (1S,2R,4S,8R,9S,12S,13R,16S)-16-acetyloxy-8-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
CID 11945357
ethyl (1S,2R,4R,8S,9R,12R,13R,16S)-16-acetyloxy-8-(N-methoxy-C-methylcarbonimidoyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
CID 129448293
[(3R,8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124768834
[(3S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162941768
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702
[(2R,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 7091673
(8-acetyl-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl) acetate
CID 4127501

Frequently Asked Questions

What is the IUPAC name of (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate?
The IUPAC name of (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate (CID 72763381) is (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate.
What is the SMILES notation for (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate?
The canonical SMILES for (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3C(c4ccccc4)=NOC32C(C)=O)C1.
What is the InChIKey of (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate?
The InChIKey is WHYUBUGJFOSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-18(32)30-26(27(31-35-30)20-8-6-5-7-9-20)17-25-23-11-10-21-16-22(34-19(2)33)12-14-28(21,3)24(23)13-15-29(25,30)4/h5-10,22-26H,11-17H2,1-4H3.
What are the key properties of (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate?
(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate has a molecular weight of 475.63 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate is sourced from PubChem (CID 72763381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).