(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid

C41H70O11 — CID 163103148

IUPAC(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid
SMILESCO[C@@H]1C[C@@H](C[C@H](O)CC[C@H](C)/C=C(\C)C(=O)O)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](CO)(OC)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C
InChIInChI=1S/C41H70O11/c1-23(16-26(4)37(44)45)12-13-30(43)19-31-20-32(46-10)29(7)41(49-31)28(6)21-39(9,52-41)34-14-15-38(8,50-34)36-25(3)18-33(48-36)35-24(2)17-27(5)40(22-42,47-11)51-35/h16,23-25,27-36,42-43H,12-15,17-22H2,1-11H3,(H,44,45)/b26-16+/t23-,24-,25-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,38-,39-,40-,41+/m0/s1
InChIKeyGNPMBZFLZWGKOC-NNPNVWDKSA-N
MW739.00 g/mol
LogP6.26
Rot. Bonds13

About (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid

(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid (PubChem CID 163103148) has the molecular formula C41H70O11 and a molecular weight of 739.00 g/mol. Its IUPAC name is (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid.

Molecular Properties

Compound Name(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid
PubChem CID163103148
Molecular FormulaC41H70O11
Molecular Weight739.00 g/mol
Exact Mass738.49
IUPAC Name(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid
SMILESCO[C@@H]1C[C@@H](C[C@H](O)CC[C@H](C)/C=C(\C)C(=O)O)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](CO)(OC)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C
InChIInChI=1S/C41H70O11/c1-23(16-26(4)37(44)45)12-13-30(43)19-31-20-32(46-10)29(7)41(49-31)28(6)21-39(9,52-41)34-14-15-38(8,50-34)36-25(3)18-33(48-36)35-24(2)17-27(5)40(22-42,47-11)51-35/h16,23-25,27-36,42-43H,12-15,17-22H2,1-11H3,(H,44,45)/b26-16+/t23-,24-,25-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,38-,39-,40-,41+/m0/s1
InChIKeyGNPMBZFLZWGKOC-NNPNVWDKSA-N
XLogP6.26
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid?
The IUPAC name of (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid (CID 163103148) is (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid.
What is the SMILES notation for (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid?
The canonical SMILES for (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid is CO[C@@H]1C[C@@H](C[C@H](O)CC[C@H](C)/C=C(\C)C(=O)O)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](CO)(OC)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C.
What is the InChIKey of (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid?
The InChIKey is GNPMBZFLZWGKOC-NNPNVWDKSA-N. The full InChI is InChI=1S/C41H70O11/c1-23(16-26(4)37(44)45)12-13-30(43)19-31-20-32(46-10)29(7)41(49-31)28(6)21-39(9,52-41)34-14-15-38(8,50-34)36-25(3)18-33(48-36)35-24(2)17-27(5)40(22-42,47-11)51-35/h16,23-25,27-36,42-43H,12-15,17-22H2,1-11H3,(H,44,45)/b26-16+/t23-,24-,25-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,38-,39-,40-,41+/m0/s1.
What are the key properties of (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid?
(E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid has a molecular weight of 739.00 g/mol, XLogP of 6.26, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid is sourced from PubChem (CID 163103148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).