(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

C23H34O3 — CID 70625929

IUPAC(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESCC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)CCCO
InChIInChI=1S/C23H34O3/c1-2-22-9-6-16-15-5-4-14(25)12-17(15)18-13-19(18)21(16)20(22)7-10-23(22,26)8-3-11-24/h12,15-16,18-21,24,26H,2-11,13H2,1H3/t15-,16-,18+,19+,20+,21+,22+,23+/m1/s1
InChIKeyLWAKRAWOGGAEQQ-XUSADPMHSA-N
MW358.52 g/mol
LogP3.88
Rot. Bonds4

About (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (PubChem CID 70625929) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

Molecular Properties

Compound Name(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
PubChem CID70625929
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESCC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)CCCO
InChIInChI=1S/C23H34O3/c1-2-22-9-6-16-15-5-4-14(25)12-17(15)18-13-19(18)21(16)20(22)7-10-23(22,26)8-3-11-24/h12,15-16,18-21,24,26H,2-11,13H2,1H3/t15-,16-,18+,19+,20+,21+,22+,23+/m1/s1
InChIKeyLWAKRAWOGGAEQQ-XUSADPMHSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one with MolForge

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Related Compounds

(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
CID 46235360
(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 89115322
(5R,10'R,14'S)-14'-ethyl-7'-hydroxyiminospiro[furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2-one
CID 158031618
(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
CID 70827910
(10'R,14'S)-14'-methylspiro[2H-furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
CID 143827673
(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 143827661
(10R,13S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 59617867
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-13-ethyl-17-hydroxy-17-(3-hydroxypropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67877254
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844210

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The IUPAC name of (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (CID 70625929) is (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.
What is the SMILES notation for (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The canonical SMILES for (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is CC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)CCCO.
What is the InChIKey of (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The InChIKey is LWAKRAWOGGAEQQ-XUSADPMHSA-N. The full InChI is InChI=1S/C23H34O3/c1-2-22-9-6-16-15-5-4-14(25)12-17(15)18-13-19(18)21(16)20(22)7-10-23(22,26)8-3-11-24/h12,15-16,18-21,24,26H,2-11,13H2,1H3/t15-,16-,18+,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one has a molecular weight of 358.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is sourced from PubChem (CID 70625929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).