1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone

C23H38O3 — CID 142332596

IUPAC1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
SMILESCOC[C@]1(O)CC[C@H]2[C@H](CCC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H38O3/c1-15(24)20-7-8-21-19-6-4-5-16-13-23(25,14-26-3)12-10-17(16)18(19)9-11-22(20,21)2/h16-21,25H,4-14H2,1-3H3/t16-,17+,18-,19+,20-,21+,22-,23+/m1/s1
InChIKeyGYZFJRAZRPXARR-UUSJCSPQSA-N
MW362.55 g/mol
LogP4.61
Rot. Bonds3

About 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone

1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone (PubChem CID 142332596) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
PubChem CID142332596
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
SMILESCOC[C@]1(O)CC[C@H]2[C@H](CCC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H38O3/c1-15(24)20-7-8-21-19-6-4-5-16-13-23(25,14-26-3)12-10-17(16)18(19)9-11-22(20,21)2/h16-21,25H,4-14H2,1-3H3/t16-,17+,18-,19+,20-,21+,22-,23+/m1/s1
InChIKeyGYZFJRAZRPXARR-UUSJCSPQSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone with MolForge

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Related Compounds

1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2-(methoxymethyl)-5a-methyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone
CID 165371728
(3S,5S,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442722
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442472
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-N,N-diethyl-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 147578322
(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442725
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone
CID 159837994
1-[(3R,5S,10S,13S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118447426
2-bromo-1-[(1R,2S,5R,7R,10R,11S,13S,14S)-5-hydroxy-5-(methoxymethyl)-14-methyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 165371697
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(hydroxymethyl)-2-(methoxymethyl)-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
CID 165371840
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 156859439

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone?
The IUPAC name of 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone (CID 142332596) is 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone is COC[C@]1(O)CC[C@H]2[C@H](CCC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone?
The InChIKey is GYZFJRAZRPXARR-UUSJCSPQSA-N. The full InChI is InChI=1S/C23H38O3/c1-15(24)20-7-8-21-19-6-4-5-16-13-23(25,14-26-3)12-10-17(16)18(19)9-11-22(20,21)2/h16-21,25H,4-14H2,1-3H3/t16-,17+,18-,19+,20-,21+,22-,23+/m1/s1.
What are the key properties of 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone?
1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone has a molecular weight of 362.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone is sourced from PubChem (CID 142332596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).