(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C26H34O11 — CID 101239577

IUPAC(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H34O11/c1-9(2)24-18(36-24)19-26(37-19)23(3)5-4-10-11(8-32-20(10)31)12(23)6-14-25(26,35-14)22(24)34-21-17(30)16(29)15(28)13(7-27)33-21/h9,12-19,21-22,27-30H,4-8H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyAWQVGZSCNIHIEN-KTMNSFSBSA-N
MW522.55 g/mol
LogP-1.07
Rot. Bonds4

About (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 101239577) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID101239577
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H34O11/c1-9(2)24-18(36-24)19-26(37-19)23(3)5-4-10-11(8-32-20(10)31)12(23)6-14-25(26,35-14)22(24)34-21-17(30)16(29)15(28)13(7-27)33-21/h9,12-19,21-22,27-30H,4-8H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyAWQVGZSCNIHIEN-KTMNSFSBSA-N
XLogP-1.07
TPSA163.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Related Compounds

CID 159163872
CID 159163872
8-methoxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297650
4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 174135251
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 170262726
disodium;[(1S,2S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] phosphate
CID 58645454
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10384027
(1S,2S,4S,5S,7S,13S)-1-methyl-8-(1-methylsulfanylpropoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 89012597
2,2-dimethyl-4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 156848903

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 101239577) is (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is AWQVGZSCNIHIEN-KTMNSFSBSA-N. The full InChI is InChI=1S/C26H34O11/c1-9(2)24-18(36-24)19-26(37-19)23(3)5-4-10-11(8-32-20(10)31)12(23)6-14-25(26,35-14)22(24)34-21-17(30)16(29)15(28)13(7-27)33-21/h9,12-19,21-22,27-30H,4-8H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,21-,22-,23-,24-,25+,26+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 522.55 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 101239577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).