(1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione

C21H30O7 — CID 142160340

IUPAC(1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione
SMILESCC1CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@]3(O)[C@H](O)[C@H](C)[C@@H]4[C@@H](C)C(=O)O[C@@H]5C[C@@H]12
InChIInChI=1S/C21H30O7/c1-8-5-12(22)16(24)19(4)11(8)6-13-20-7-27-21(26,18(19)20)15(23)9(2)14(20)10(3)17(25)28-13/h8-11,13-16,18,23-24,26H,5-7H2,1-4H3/t8?,9-,10-,11+,13-,14-,15-,16-,18?,19?,20+,21-/m1/s1
InChIKeyDJQWKGMLDUUDBU-DWPHSKMGSA-N
MW394.46 g/mol
LogP0.49
Rot. Bonds

About (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione

(1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione (PubChem CID 142160340) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione.

Molecular Properties

Compound Name(1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione
PubChem CID142160340
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione
SMILESCC1CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@]3(O)[C@H](O)[C@H](C)[C@@H]4[C@@H](C)C(=O)O[C@@H]5C[C@@H]12
InChIInChI=1S/C21H30O7/c1-8-5-12(22)16(24)19(4)11(8)6-13-20-7-27-21(26,18(19)20)15(23)9(2)14(20)10(3)17(25)28-13/h8-11,13-16,18,23-24,26H,5-7H2,1-4H3/t8?,9-,10-,11+,13-,14-,15-,16-,18?,19?,20+,21-/m1/s1
InChIKeyDJQWKGMLDUUDBU-DWPHSKMGSA-N
XLogP0.49
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione with MolForge

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Related Compounds

(1S,4R,5R,6S,7S,8S,11S,13S,16S,17R,18S,19R)-4,5,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CID 94843974
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
(1S,4R,7S,11R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 5315806
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966
(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CID 76764076
(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione
CID 15162095
(4,5,8,17-tetrahydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate
CID 5477912
[11,12-dihydroxy-3,10-dimethyl-3-(3-methyl-5-oxo-2H-furan-2-yl)-7-oxo-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-8-yl] 2-methylbutanoate
CID 162957692
(1R,4R,5R,6S,7R,8S,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 636913

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione?
The IUPAC name of (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione (CID 142160340) is (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione.
What is the SMILES notation for (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione?
The canonical SMILES for (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione is CC1CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@]3(O)[C@H](O)[C@H](C)[C@@H]4[C@@H](C)C(=O)O[C@@H]5C[C@@H]12.
What is the InChIKey of (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione?
The InChIKey is DJQWKGMLDUUDBU-DWPHSKMGSA-N. The full InChI is InChI=1S/C21H30O7/c1-8-5-12(22)16(24)19(4)11(8)6-13-20-7-27-21(26,18(19)20)15(23)9(2)14(20)10(3)17(25)28-13/h8-11,13-16,18,23-24,26H,5-7H2,1-4H3/t8?,9-,10-,11+,13-,14-,15-,16-,18?,19?,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione?
(1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione has a molecular weight of 394.46 g/mol, XLogP of 0.49, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,7R,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,8,14,18-tetramethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione is sourced from PubChem (CID 142160340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).