(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one

C20H30O5 — CID 163106572

IUPAC(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
SMILESC[C@@]1(O)[C@H]2CC[C@@]3([C@H](O)C[C@H]4[C@]5(CCC[C@@]4(C)C(=O)OC5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C20H30O5/c1-17-5-3-6-19(10-25-16(17)23)12(17)9-14(21)20-7-4-11(8-13(19)20)18(2,24)15(20)22/h11-15,21-22,24H,3-10H2,1-2H3/t11-,12+,13-,14+,15-,17+,18+,19+,20+/m0/s1
InChIKeyXKEGHAKHUOTXSY-KGMWLRMHSA-N
MW350.46 g/mol
LogP1.63
Rot. Bonds

About (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one

(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one (PubChem CID 163106572) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
PubChem CID163106572
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
SMILESC[C@@]1(O)[C@H]2CC[C@@]3([C@H](O)C[C@H]4[C@]5(CCC[C@@]4(C)C(=O)OC5)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C20H30O5/c1-17-5-3-6-19(10-25-16(17)23)12(17)9-14(21)20-7-4-11(8-13(19)20)18(2,24)15(20)22/h11-15,21-22,24H,3-10H2,1-2H3/t11-,12+,13-,14+,15-,17+,18+,19+,20+/m0/s1
InChIKeyXKEGHAKHUOTXSY-KGMWLRMHSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one with MolForge

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Related Compounds

(1R,6R,8S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 146157066
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708
(1S,5S,7R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
CID 24882708
(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
CID 177487717
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
CID 162848967
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 46218502
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407
2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 15977287

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The IUPAC name of (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one (CID 163106572) is (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one.
What is the SMILES notation for (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The canonical SMILES for (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one is C[C@@]1(O)[C@H]2CC[C@@]3([C@H](O)C[C@H]4[C@]5(CCC[C@@]4(C)C(=O)OC5)[C@@H]3C2)[C@H]1O.
What is the InChIKey of (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
The InChIKey is XKEGHAKHUOTXSY-KGMWLRMHSA-N. The full InChI is InChI=1S/C20H30O5/c1-17-5-3-6-19(10-25-16(17)23)12(17)9-14(21)20-7-4-11(8-13(19)20)18(2,24)15(20)22/h11-15,21-22,24H,3-10H2,1-2H3/t11-,12+,13-,14+,15-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one?
(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one has a molecular weight of 350.46 g/mol, XLogP of 1.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one is sourced from PubChem (CID 163106572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).