(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one

C42H70O12 — CID 163017193

IUPAC(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one
SMILESCC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)[C@@](C)(O)CCCCC/C=C/[C@]34CC(C)(C)O[C@@]3(C[C@H](O2)[C@H]1C)O4
InChIInChI=1S/C42H70O12/c1-9-29(43)21-31-26(2)15-20-41(51-31)23-32-28(4)33(52-41)24-42-40(54-42,25-37(5,6)53-42)18-14-12-10-11-13-17-38(7,48)34(45)22-30(44)27(3)36(47)39(8,49)19-16-35(46)50-32/h14,16,18-19,26-34,36,43-45,47-49H,9-13,15,17,20-25H2,1-8H3/b18-14+,19-16+/t26-,27-,28-,29-,30+,31-,32+,33-,34+,36-,38-,39-,40-,41-,42-/m0/s1
InChIKeyVAKUWFSAMDBJAQ-CEKYDOGMSA-N
MW767.01 g/mol
LogP4.74
Rot. Bonds3

About (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one

(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one (PubChem CID 163017193) has the molecular formula C42H70O12 and a molecular weight of 767.01 g/mol. Its IUPAC name is (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one.

Molecular Properties

Compound Name(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one
PubChem CID163017193
Molecular FormulaC42H70O12
Molecular Weight767.01 g/mol
Exact Mass766.49
IUPAC Name(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one
SMILESCC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)[C@@](C)(O)CCCCC/C=C/[C@]34CC(C)(C)O[C@@]3(C[C@H](O2)[C@H]1C)O4
InChIInChI=1S/C42H70O12/c1-9-29(43)21-31-26(2)15-20-41(51-31)23-32-28(4)33(52-41)24-42-40(54-42,25-37(5,6)53-42)18-14-12-10-11-13-17-38(7,48)34(45)22-30(44)27(3)36(47)39(8,49)19-16-35(46)50-32/h14,16,18-19,26-34,36,43-45,47-49H,9-13,15,17,20-25H2,1-8H3/b18-14+,19-16+/t26-,27-,28-,29-,30+,31-,32+,33-,34+,36-,38-,39-,40-,41-,42-/m0/s1
InChIKeyVAKUWFSAMDBJAQ-CEKYDOGMSA-N
XLogP4.74
TPSA187.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 54.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one?
The IUPAC name of (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one (CID 163017193) is (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one.
What is the SMILES notation for (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one?
The canonical SMILES for (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one is CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)[C@@](C)(O)CCCCC/C=C/[C@]34CC(C)(C)O[C@@]3(C[C@H](O2)[C@H]1C)O4.
What is the InChIKey of (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one?
The InChIKey is VAKUWFSAMDBJAQ-CEKYDOGMSA-N. The full InChI is InChI=1S/C42H70O12/c1-9-29(43)21-31-26(2)15-20-41(51-31)23-32-28(4)33(52-41)24-42-40(54-42,25-37(5,6)53-42)18-14-12-10-11-13-17-38(7,48)34(45)22-30(44)27(3)36(47)39(8,49)19-16-35(46)50-32/h14,16,18-19,26-34,36,43-45,47-49H,9-13,15,17,20-25H2,1-8H3/b18-14+,19-16+/t26-,27-,28-,29-,30+,31-,32+,33-,34+,36-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one?
(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one has a molecular weight of 767.01 g/mol, XLogP of 4.74, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one is sourced from PubChem (CID 163017193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).