(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one

C21H28O3 — CID 99576020

IUPAC(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C[C@H]5O[C@H](C[C@]12C)[C@@H]3[C@]45C
InChIInChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-8-13(23)9-18-21(12,3)19(14)17(24-18)10-20(15,16)2/h4,14-19H,5-10H2,1-3H3/t14-,15+,16-,17+,18+,19+,20+,21+/m0/s1
InChIKeyOPUXITHSFGOSCT-ATVPVIMPSA-N
MW328.45 g/mol
LogP3.71
Rot. Bonds1

About (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one

(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one (PubChem CID 99576020) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one.

Molecular Properties

Compound Name(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one
PubChem CID99576020
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C[C@H]5O[C@H](C[C@]12C)[C@@H]3[C@]45C
InChIInChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-8-13(23)9-18-21(12,3)19(14)17(24-18)10-20(15,16)2/h4,14-19H,5-10H2,1-3H3/t14-,15+,16-,17+,18+,19+,20+,21+/m0/s1
InChIKeyOPUXITHSFGOSCT-ATVPVIMPSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one with MolForge

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Related Compounds

1-(3-fluoro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123973987
1-[(3R,8S,9R,10R,11R,13R,14R,17R)-3-chloro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125034654
1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
CID 134424968
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57310152
17-acetyl-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 4272416
1-[(8S,9S,10R,13S,14S,17S)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90302171
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162909091
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one?
The IUPAC name of (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one (CID 99576020) is (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one.
What is the SMILES notation for (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one?
The canonical SMILES for (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C[C@H]5O[C@H](C[C@]12C)[C@@H]3[C@]45C.
What is the InChIKey of (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one?
The InChIKey is OPUXITHSFGOSCT-ATVPVIMPSA-N. The full InChI is InChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-8-13(23)9-18-21(12,3)19(14)17(24-18)10-20(15,16)2/h4,14-19H,5-10H2,1-3H3/t14-,15+,16-,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one?
(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one has a molecular weight of 328.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one is sourced from PubChem (CID 99576020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).