(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one

C28H44O11 — CID 14733740

IUPAC(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C28H44O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11-14,16-24,26,29-33H,8-10H2,1-6H3/t11-,12-,13+,14+,16-,17-,18+,19-,20+,21-,22-,23+,24+,26+,27-,28+/m1/s1
InChIKeyQHIOXCRKDHYVLE-PDPBANBRSA-N
MW556.65 g/mol
LogP-0.04
Rot. Bonds5

About (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one

(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one (PubChem CID 14733740) has the molecular formula C28H44O11 and a molecular weight of 556.65 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
PubChem CID14733740
Molecular FormulaC28H44O11
Molecular Weight556.65 g/mol
Exact Mass556.29
IUPAC Name(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C28H44O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11-14,16-24,26,29-33H,8-10H2,1-6H3/t11-,12-,13+,14+,16-,17-,18+,19-,20+,21-,22-,23+,24+,26+,27-,28+/m1/s1
InChIKeyQHIOXCRKDHYVLE-PDPBANBRSA-N
XLogP-0.04
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one with MolForge

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Related Compounds

14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
CID 163030691
(1S,2S,7R,9R,11S,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
CID 102060703
2-(hydroxymethyl)-6-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]oxane-3,4,5-triol
CID 14239319
(2R,3R,4S,5S,6R)-2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859061
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91845480
methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
CID 162831047
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5,6-dihydroxy-4-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849917
(2R,4S,5R)-2-[(3S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162453128
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol
CID 163036124
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101465090
2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123211378
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
The IUPAC name of (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one (CID 14733740) is (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one.
What is the SMILES notation for (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
The canonical SMILES for (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one is COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
The InChIKey is QHIOXCRKDHYVLE-PDPBANBRSA-N. The full InChI is InChI=1S/C28H44O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11-14,16-24,26,29-33H,8-10H2,1-6H3/t11-,12-,13+,14+,16-,17-,18+,19-,20+,21-,22-,23+,24+,26+,27-,28+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one has a molecular weight of 556.65 g/mol, XLogP of -0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one is sourced from PubChem (CID 14733740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).