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

C32H38O9 — CID 70541835

IUPAC5-[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
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)COC(=O)CC(CC(=O)O)c4ccc(O)cc4)[C@@]34CC(OC4O)[C@@H]12
InChIInChI=1S/C32H38O9/c1-31-11-10-21(34)14-19(31)4-7-22-23-8-9-24(32(23)15-26(29(22)31)41-30(32)39)25(35)16-40-28(38)13-18(12-27(36)37)17-2-5-20(33)6-3-17/h2-3,5-6,14,18,22-24,26,29-30,33,39H,4,7-13,15-16H2,1H3,(H,36,37)/t18?,22-,23-,24+,26?,29+,30?,31-,32+/m0/s1
InChIKeyMNVMRBTUYPNMFD-HNHNKLHKSA-N
MW566.65 g/mol
LogP3.91
Rot. Bonds8

About 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

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 (PubChem CID 70541835) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID70541835
Molecular FormulaC32H38O9
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Name5-[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
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)COC(=O)CC(CC(=O)O)c4ccc(O)cc4)[C@@]34CC(OC4O)[C@@H]12
InChIInChI=1S/C32H38O9/c1-31-11-10-21(34)14-19(31)4-7-22-23-8-9-24(32(23)15-26(29(22)31)41-30(32)39)25(35)16-40-28(38)13-18(12-27(36)37)17-2-5-20(33)6-3-17/h2-3,5-6,14,18,22-24,26,29-30,33,39H,4,7-13,15-16H2,1H3,(H,36,37)/t18?,22-,23-,24+,26?,29+,30?,31-,32+/m0/s1
InChIKeyMNVMRBTUYPNMFD-HNHNKLHKSA-N
XLogP3.91
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
3-(4-acetyloxyphenyl)-5-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-5-oxopentanoic acid
CID 70542521
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926
[2-[(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]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
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
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
(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
(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
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[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]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5,6-dinitrooxyhexanoate
CID 143936629
4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 6400914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)COC(=O)CC(CC(=O)O)c4ccc(O)cc4)[C@@]34CC(OC4O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is MNVMRBTUYPNMFD-HNHNKLHKSA-N. The full InChI is InChI=1S/C32H38O9/c1-31-11-10-21(34)14-19(31)4-7-22-23-8-9-24(32(23)15-26(29(22)31)41-30(32)39)25(35)16-40-28(38)13-18(12-27(36)37)17-2-5-20(33)6-3-17/h2-3,5-6,14,18,22-24,26,29-30,33,39H,4,7-13,15-16H2,1H3,(H,36,37)/t18?,22-,23-,24+,26?,29+,30?,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 566.65 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70541835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).