1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone

C21H30O3 — CID 57074129

IUPAC1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone
SMILESCC(=O)[C@]12CC[C@H]3[C@@H]4CC=C5CC(O)CC(O1)[C@]5(C)[C@H]4CC[C@@]32C
InChIInChI=1S/C21H30O3/c1-12(22)21-9-7-16-15-5-4-13-10-14(23)11-18(24-21)20(13,3)17(15)6-8-19(16,21)2/h4,14-18,23H,5-11H2,1-3H3/t14?,15-,16-,17-,18?,19-,20-,21-/m0/s1
InChIKeyGHHTXMRRHGRCEK-IVWMZAKGSA-N
MW330.47 g/mol
LogP3.65
Rot. Bonds1

About 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone

1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone (PubChem CID 57074129) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone
PubChem CID57074129
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone
SMILESCC(=O)[C@]12CC[C@H]3[C@@H]4CC=C5CC(O)CC(O1)[C@]5(C)[C@H]4CC[C@@]32C
InChIInChI=1S/C21H30O3/c1-12(22)21-9-7-16-15-5-4-13-10-14(23)11-18(24-21)20(13,3)17(15)6-8-19(16,21)2/h4,14-18,23H,5-11H2,1-3H3/t14?,15-,16-,17-,18?,19-,20-,21-/m0/s1
InChIKeyGHHTXMRRHGRCEK-IVWMZAKGSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone with MolForge

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Related Compounds

[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate
CID 57206898
(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267
1-[(1R,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7232598
2-hydroxy-1-[(17R)-1,3,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134610980
1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102444971
1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57274171
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11872451

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone?
The IUPAC name of 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone (CID 57074129) is 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone?
The canonical SMILES for 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone is CC(=O)[C@]12CC[C@H]3[C@@H]4CC=C5CC(O)CC(O1)[C@]5(C)[C@H]4CC[C@@]32C.
What is the InChIKey of 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone?
The InChIKey is GHHTXMRRHGRCEK-IVWMZAKGSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)21-9-7-16-15-5-4-13-10-14(23)11-18(24-21)20(13,3)17(15)6-8-19(16,21)2/h4,14-18,23H,5-11H2,1-3H3/t14?,15-,16-,17-,18?,19-,20-,21-/m0/s1.
What are the key properties of 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone?
1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone is sourced from PubChem (CID 57074129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).