(1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one

C37H52O7 — CID 162884103

IUPAC(1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one
SMILESCC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(Cc5ccc(O)cc5)[C@H]5CCC[C@@]4(C[C@H](O)[C@@H]5O)[C@H]3CC[C@]12C
InChIInChI=1S/C37H52O7/c1-20(2)21(3)31-32(44-31)34(5,42)28-13-16-37(43)26-17-29(40)36(18-22-8-10-23(38)11-9-22)25-7-6-14-35(36,19-27(39)30(25)41)24(26)12-15-33(28,37)4/h8-11,17,20-21,24-25,27-28,30-32,38-39,41-43H,6-7,12-16,18-19H2,1-5H3/t21-,24+,25+,27+,28+,30-,31+,32-,33-,34-,35-,36+,37-/m1/s1
InChIKeyNNGGNEWHAAGENB-IGNPLGEASA-N
MW608.82 g/mol
LogP4.71
Rot. Bonds6

About (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one

(1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one (PubChem CID 162884103) has the molecular formula C37H52O7 and a molecular weight of 608.82 g/mol. Its IUPAC name is (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one.

Molecular Properties

Compound Name(1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one
PubChem CID162884103
Molecular FormulaC37H52O7
Molecular Weight608.82 g/mol
Exact Mass608.37
IUPAC Name(1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one
SMILESCC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(Cc5ccc(O)cc5)[C@H]5CCC[C@@]4(C[C@H](O)[C@@H]5O)[C@H]3CC[C@]12C
InChIInChI=1S/C37H52O7/c1-20(2)21(3)31-32(44-31)34(5,42)28-13-16-37(43)26-17-29(40)36(18-22-8-10-23(38)11-9-22)25-7-6-14-35(36,19-27(39)30(25)41)24(26)12-15-33(28,37)4/h8-11,17,20-21,24-25,27-28,30-32,38-39,41-43H,6-7,12-16,18-19H2,1-5H3/t21-,24+,25+,27+,28+,30-,31+,32-,33-,34-,35-,36+,37-/m1/s1
InChIKeyNNGGNEWHAAGENB-IGNPLGEASA-N
XLogP4.71
TPSA130.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.82
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one with MolForge

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Related Compounds

(2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one
CID 163098299
(1R,4R,5R,8R,12S,14R,15S,16S,19R)-8,14,15-trihydroxy-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-12-[(4-hydroxyphenyl)methyl]-4,19-dimethylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
CID 163083247
(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162830634
2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162823785
(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163095986
(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
CID 162824332
13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one
CID 163061956
2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 85448014
17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
CID 163085556
(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
CID 162953982
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163029404
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 170325735

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one?
The IUPAC name of (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one (CID 162884103) is (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one.
What is the SMILES notation for (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one?
The canonical SMILES for (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one is CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(Cc5ccc(O)cc5)[C@H]5CCC[C@@]4(C[C@H](O)[C@@H]5O)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one?
The InChIKey is NNGGNEWHAAGENB-IGNPLGEASA-N. The full InChI is InChI=1S/C37H52O7/c1-20(2)21(3)31-32(44-31)34(5,42)28-13-16-37(43)26-17-29(40)36(18-22-8-10-23(38)11-9-22)25-7-6-14-35(36,19-27(39)30(25)41)24(26)12-15-33(28,37)4/h8-11,17,20-21,24-25,27-28,30-32,38-39,41-43H,6-7,12-16,18-19H2,1-5H3/t21-,24+,25+,27+,28+,30-,31+,32-,33-,34-,35-,36+,37-/m1/s1.
What are the key properties of (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one?
(1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one has a molecular weight of 608.82 g/mol, XLogP of 4.71, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,9S,13R,14R,15R,16S)-9,15,16-trihydroxy-6-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[(4-hydroxyphenyl)methyl]-5-methylpentacyclo[12.3.3.01,13.02,10.05,9]icos-10-en-12-one is sourced from PubChem (CID 162884103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).