(1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione

C36H52O12 — CID 56833654

IUPAC(1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
SMILESC[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O
InChIInChI=1S/C36H52O12/c1-16-24-20(47-35(43)15-30(2,3)48-36(16,35)44)12-32(6)22-10-9-17-18(34(22,8)23(38)13-33(24,32)7)11-19(28(42)31(17,4)5)45-29-27(41)26(40)25(39)21(14-37)46-29/h9,11,16,18,20-22,24-27,29,37,39-41,43-44H,10,12-15H2,1-8H3/t16-,18+,20+,21+,22-,24-,25+,26-,27+,29+,32-,33+,34-,35-,36-/m0/s1
InChIKeyACPPAFATSKFQFS-YTBYLDSSSA-N
MW676.80 g/mol
LogP1.48
Rot. Bonds3

About (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione

(1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione (PubChem CID 56833654) has the molecular formula C36H52O12 and a molecular weight of 676.80 g/mol. Its IUPAC name is (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione.

Molecular Properties

Compound Name(1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
PubChem CID56833654
Molecular FormulaC36H52O12
Molecular Weight676.80 g/mol
Exact Mass676.35
IUPAC Name(1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
SMILESC[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O
InChIInChI=1S/C36H52O12/c1-16-24-20(47-35(43)15-30(2,3)48-36(16,35)44)12-32(6)22-10-9-17-18(34(22,8)23(38)13-33(24,32)7)11-19(28(42)31(17,4)5)45-29-27(41)26(40)25(39)21(14-37)46-29/h9,11,16,18,20-22,24-27,29,37,39-41,43-44H,10,12-15H2,1-8H3/t16-,18+,20+,21+,22-,24-,25+,26-,27+,29+,32-,33+,34-,35-,36-/m0/s1
InChIKeyACPPAFATSKFQFS-YTBYLDSSSA-N
XLogP1.48
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?
The IUPAC name of (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione (CID 56833654) is (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione.
What is the SMILES notation for (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?
The canonical SMILES for (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione is C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O.
What is the InChIKey of (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?
The InChIKey is ACPPAFATSKFQFS-YTBYLDSSSA-N. The full InChI is InChI=1S/C36H52O12/c1-16-24-20(47-35(43)15-30(2,3)48-36(16,35)44)12-32(6)22-10-9-17-18(34(22,8)23(38)13-33(24,32)7)11-19(28(42)31(17,4)5)45-29-27(41)26(40)25(39)21(14-37)46-29/h9,11,16,18,20-22,24-27,29,37,39-41,43-44H,10,12-15H2,1-8H3/t16-,18+,20+,21+,22-,24-,25+,26-,27+,29+,32-,33+,34-,35-,36-/m0/s1.
What are the key properties of (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione?
(1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione has a molecular weight of 676.80 g/mol, XLogP of 1.48, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione is sourced from PubChem (CID 56833654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).