(15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C22H18O3 — CID 100863451

IUPAC(15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)[C@@H]1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O
InChIInChI=1S/C22H18O3/c1-11(23)16-20(24)19-17-12-7-3-5-9-14(12)18(22(19,2)21(16)25)15-10-6-4-8-13(15)17/h3-10,16-19H,1-2H3/t16-,17?,18?,19+,22-/m1/s1
InChIKeyJGNUBXWXYARBKJ-FEWIUEFBSA-N
MW330.38 g/mol
LogP3.26
Rot. Bonds1

About (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 100863451) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID100863451
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name(15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)[C@@H]1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O
InChIInChI=1S/C22H18O3/c1-11(23)16-20(24)19-17-12-7-3-5-9-14(12)18(22(19,2)21(16)25)15-10-6-4-8-13(15)17/h3-10,16-19H,1-2H3/t16-,17?,18?,19+,22-/m1/s1
InChIKeyJGNUBXWXYARBKJ-FEWIUEFBSA-N
XLogP3.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 3107458
2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1294312
(15R,19R)-17-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1344759
4-[(15R,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 6967227
3-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1102830
(15R,19S)-17-(3-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1217385
16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 90254178
[2-[(15R,19R)-15-methyl-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] benzoate
CID 1343616
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid
CID 98626260
(15R,19R)-15-methyl-17-[4-(piperidine-1-carbonyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1290315
N-benzyl-4-[(15R,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
CID 2178887
N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
CID 2178888

Frequently Asked Questions

What is the IUPAC name of (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 100863451) is (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(=O)[C@@H]1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O.
What is the InChIKey of (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is JGNUBXWXYARBKJ-FEWIUEFBSA-N. The full InChI is InChI=1S/C22H18O3/c1-11(23)16-20(24)19-17-12-7-3-5-9-14(12)18(22(19,2)21(16)25)15-10-6-4-8-13(15)17/h3-10,16-19H,1-2H3/t16-,17?,18?,19+,22-/m1/s1.
What are the key properties of (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 330.38 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,17R,19R)-17-acetyl-15-methylpentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 100863451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).