(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

C25H32O6 — CID 139583690

IUPAC(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
SMILESCC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@]5(C)C[C@@H]6C(=O)OCC64O[C@@]3(CC[C@@H]12)C5
InChIInChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25?/m1/s1
InChIKeyWZMMXZUZVLVJHO-ZROKGNKJSA-N
MW428.53 g/mol
LogP3.37
Rot. Bonds

About (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

(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 (PubChem CID 139583690) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139583690
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(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
SMILESCC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@]5(C)C[C@@H]6C(=O)OCC64O[C@@]3(CC[C@@H]12)C5
InChIInChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25?/m1/s1
InChIKeyWZMMXZUZVLVJHO-ZROKGNKJSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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,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
(4aR,7aS)-4a,6,6-trimethyl-7,7a-dihydro-5H-cyclopenta[b]pyran-2-one
CID 10583525
[(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
(1R,2R,5R,11R,12S,15R,16R)-16-[2-(3,3-dimethyloxiran-2-yl)-2,3-dihydrofuran-4-yl]-6,6,11-trimethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione
CID 101416780

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@]5(C)C[C@@H]6C(=O)OCC64O[C@@]3(CC[C@@H]12)C5.
What is the InChIKey of (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?
The InChIKey is WZMMXZUZVLVJHO-ZROKGNKJSA-N. The full InChI is InChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.53 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139583690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).