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

C23H30O7 — CID 22794435

IUPAC3-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
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)C(O)CC(=O)O)[C@@]34CC(OC4O)[C@@H]12
InChIInChI=1S/C23H30O7/c1-22-7-6-12(24)8-11(22)2-3-13-14-4-5-15(20(28)16(25)9-18(26)27)23(14)10-17(19(13)22)30-21(23)29/h8,13-17,19,21,25,29H,2-7,9-10H2,1H3,(H,26,27)/t13-,14-,15+,16?,17?,19+,21?,22-,23+/m0/s1
InChIKeyUNYXAKANMPLRKI-HSSGRXEESA-N
MW418.49 g/mol
LogP1.85
Rot. Bonds4

About 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

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 (PubChem CID 22794435) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID22794435
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name3-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
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)C(O)CC(=O)O)[C@@]34CC(OC4O)[C@@H]12
InChIInChI=1S/C23H30O7/c1-22-7-6-12(24)8-11(22)2-3-13-14-4-5-15(20(28)16(25)9-18(26)27)23(14)10-17(19(13)22)30-21(23)29/h8,13-17,19,21,25,29H,2-7,9-10H2,1H3,(H,26,27)/t13-,14-,15+,16?,17?,19+,21?,22-,23+/m0/s1
InChIKeyUNYXAKANMPLRKI-HSSGRXEESA-N
XLogP1.85
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-[2-[(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]-2-oxoethoxy]-3-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 70541835
(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
(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one
CID 24843161
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 57073965
2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 67656088
(1S,2S,4S,5S,6S,9S,10S,18R)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
CID 99576122
3-[3-[(8R,9R,10R,11R,13S,14R,17R)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoyl]oxypropanoic acid
CID 129447938
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)C(O)CC(=O)O)[C@@]34CC(OC4O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is UNYXAKANMPLRKI-HSSGRXEESA-N. The full InChI is InChI=1S/C23H30O7/c1-22-7-6-12(24)8-11(22)2-3-13-14-4-5-15(20(28)16(25)9-18(26)27)23(14)10-17(19(13)22)30-21(23)29/h8,13-17,19,21,25,29H,2-7,9-10H2,1H3,(H,26,27)/t13-,14-,15+,16?,17?,19+,21?,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.49 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22794435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).