(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one

C22H28O4 — CID 90831176

IUPAC(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C5=C(O5)[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C22H28O4/c1-11-9-13-14-6-8-22(25,12(2)23)20(14,3)7-5-15(13)21(4)16(11)10-17(24)18-19(21)26-18/h10-11,13-15,25H,5-9H2,1-4H3/t11-,13-,14-,15+,20-,21+,22-/m0/s1
InChIKeyZWVSLHRWVSFNGL-XDVHYYGISA-N
MW356.46 g/mol
LogP3.55
Rot. Bonds1

About (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one

(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one (PubChem CID 90831176) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one.

Molecular Properties

Compound Name(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
PubChem CID90831176
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C5=C(O5)[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C22H28O4/c1-11-9-13-14-6-8-22(25,12(2)23)20(14,3)7-5-15(13)21(4)16(11)10-17(24)18-19(21)26-18/h10-11,13-15,25H,5-9H2,1-4H3/t11-,13-,14-,15+,20-,21+,22-/m0/s1
InChIKeyZWVSLHRWVSFNGL-XDVHYYGISA-N
XLogP3.55
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one with MolForge

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Related Compounds

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CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
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(6S,8R,9S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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CID 10248120
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
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CID 157422152
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
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[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
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CID 124903834

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
The IUPAC name of (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one (CID 90831176) is (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one.
What is the SMILES notation for (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
The canonical SMILES for (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C5=C(O5)[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
The InChIKey is ZWVSLHRWVSFNGL-XDVHYYGISA-N. The full InChI is InChI=1S/C22H28O4/c1-11-9-13-14-6-8-22(25,12(2)23)20(14,3)7-5-15(13)21(4)16(11)10-17(24)18-19(21)26-18/h10-11,13-15,25H,5-9H2,1-4H3/t11-,13-,14-,15+,20-,21+,22-/m0/s1.
What are the key properties of (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one has a molecular weight of 356.46 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one is sourced from PubChem (CID 90831176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).