(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one

C21H34O12 — CID 162853786

IUPAC(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
SMILESCC1=C[C@@H](O)C[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C21H34O12/c1-10-3-4-29-19-16(25)15(24)14(23)13(33-19)7-30-20-17(26)21(28,9-32-20)8-31-18(27)11(2)6-12(22)5-10/h6,10,12-17,19-20,22-26,28H,3-5,7-9H2,1-2H3/t10-,12+,13-,14-,15+,16-,17+,19-,20-,21-/m1/s1
InChIKeyWJNOHRXVWPHKEH-OPCZTGHUSA-N
MW478.49 g/mol
LogP-2.44
Rot. Bonds

About (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one

(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one (PubChem CID 162853786) has the molecular formula C21H34O12 and a molecular weight of 478.49 g/mol. Its IUPAC name is (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one.

Molecular Properties

Compound Name(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
PubChem CID162853786
Molecular FormulaC21H34O12
Molecular Weight478.49 g/mol
Exact Mass478.21
IUPAC Name(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
SMILESCC1=C[C@@H](O)C[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C21H34O12/c1-10-3-4-29-19-16(25)15(24)14(23)13(33-19)7-30-20-17(26)21(28,9-32-20)8-31-18(27)11(2)6-12(22)5-10/h6,10,12-17,19-20,22-26,28H,3-5,7-9H2,1-2H3/t10-,12+,13-,14-,15+,16-,17+,19-,20-,21-/m1/s1
InChIKeyWJNOHRXVWPHKEH-OPCZTGHUSA-N
XLogP-2.44
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.49
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one with MolForge

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Related Compounds

(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
CID 162856563
(1S,2S,3R,4S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
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(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
9,18,19,20-tetrahydroxy-9-methyl-12,14-dioxo-2,4,11,15,21-pentaoxatetracyclo[15.3.1.17,10.03,8]docos-5-ene-6-carboxylic acid
CID 73078390
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione
CID 162988128
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 126969579
3-amino-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 4867520
(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol
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CID 131124130

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
The IUPAC name of (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one (CID 162853786) is (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one.
What is the SMILES notation for (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
The canonical SMILES for (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one is CC1=C[C@@H](O)C[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
The InChIKey is WJNOHRXVWPHKEH-OPCZTGHUSA-N. The full InChI is InChI=1S/C21H34O12/c1-10-3-4-29-19-16(25)15(24)14(23)13(33-19)7-30-20-17(26)21(28,9-32-20)8-31-18(27)11(2)6-12(22)5-10/h6,10,12-17,19-20,22-26,28H,3-5,7-9H2,1-2H3/t10-,12+,13-,14-,15+,16-,17+,19-,20-,21-/m1/s1.
What are the key properties of (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one?
(1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one has a molecular weight of 478.49 g/mol, XLogP of -2.44, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,13S,15R,19R,20R,21S,22S,24R)-7,13,20,21,22,24-hexahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one is sourced from PubChem (CID 162853786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).