(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione

C25H32O7 — CID 163063997

IUPAC(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione
SMILESCC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)O[C@@]41COC(=O)[C@H]1[C@H]5O
InChIInChI=1S/C25H32O7/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,32-24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1
InChIKeyQXZNFWAPDOLGEF-ABGUQTIISA-N
MW444.52 g/mol
LogP2.34
Rot. Bonds

About (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione

(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione (PubChem CID 163063997) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione.

Molecular Properties

Compound Name(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione
PubChem CID163063997
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione
SMILESCC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)O[C@@]41COC(=O)[C@H]1[C@H]5O
InChIInChI=1S/C25H32O7/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,32-24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1
InChIKeyQXZNFWAPDOLGEF-ABGUQTIISA-N
XLogP2.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,10S,11S,13R,15R,17S)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione
CID 139583690
(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione
CID 163184842
(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione
CID 146682198
(1R,2R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 154790943
[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
CID 56969556
[(1S,2R,4S,7R,8S,11S,12R,18R,20S)-7-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162954921
(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 163076941
(1R,2R,4S,7S,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 38349717
(1R,2S,4S,7S,8S,11R,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162962091
(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162953763

Frequently Asked Questions

What is the IUPAC name of (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione?
The IUPAC name of (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione (CID 163063997) is (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione.
What is the SMILES notation for (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione?
The canonical SMILES for (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione is CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)O[C@@]41COC(=O)[C@H]1[C@H]5O.
What is the InChIKey of (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione?
The InChIKey is QXZNFWAPDOLGEF-ABGUQTIISA-N. The full InChI is InChI=1S/C25H32O7/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,32-24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1.
What are the key properties of (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione?
(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione has a molecular weight of 444.52 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione is sourced from PubChem (CID 163063997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).