2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone

C21H32O6 — CID 71340415

IUPAC2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone
SMILESCC12CC(O)C(O)CC1CCC1C2C2CC3(C(O)O2)C(C(=O)CO)CCC13
InChIInChI=1S/C21H32O6/c1-20-7-15(24)14(23)6-10(20)2-3-11-12-4-5-13(16(25)9-22)21(12)8-17(18(11)20)27-19(21)26/h10-15,17-19,22-24,26H,2-9H2,1H3
InChIKeyNUZZGUAUIGWBNP-UHFFFAOYSA-N
MW380.48 g/mol
LogP0.85
Rot. Bonds2

About 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone

2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone (PubChem CID 71340415) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone
PubChem CID71340415
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone
SMILESCC12CC(O)C(O)CC1CCC1C2C2CC3(C(O)O2)C(C(=O)CO)CCC13
InChIInChI=1S/C21H32O6/c1-20-7-15(24)14(23)6-10(20)2-3-11-12-4-5-13(16(25)9-22)21(12)8-17(18(11)20)27-19(21)26/h10-15,17-19,22-24,26H,2-9H2,1H3
InChIKeyNUZZGUAUIGWBNP-UHFFFAOYSA-N
XLogP0.85
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,5S,8R,9R,10R,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 133126714
(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one
CID 10474663
(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 11646280
(8S,9R,10S,13S,14S)-11-(cyclohexylamino)-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520209
(5R,8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 58857081
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 118186233
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol
CID 24843107
(1S,2S,3S,6R,8R,11S,12S,15S,16S,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosan-6-ol
CID 131880569
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(cyclohexylamino)-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70479340
3-hydroxy-4-[(1R,2S,5S,6S,14R,15S)-18-hydroxy-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-2-yl]-4-oxobutanoic acid
CID 22794435
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone?
The IUPAC name of 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone (CID 71340415) is 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone?
The canonical SMILES for 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone is CC12CC(O)C(O)CC1CCC1C2C2CC3(C(O)O2)C(C(=O)CO)CCC13.
What is the InChIKey of 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone?
The InChIKey is NUZZGUAUIGWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-20-7-15(24)14(23)6-10(20)2-3-11-12-4-5-13(16(25)9-22)21(12)8-17(18(11)20)27-19(21)26/h10-15,17-19,22-24,26H,2-9H2,1H3.
What are the key properties of 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone?
2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone has a molecular weight of 380.48 g/mol, XLogP of 0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone is sourced from PubChem (CID 71340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).