(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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

C40H68O11 — CID 139589019

IUPAC(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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@@](O)(CO)[C@@H](C)C[C@H]5C)C[C@@H]4C)O3)C[C@@H]2C)[C@H]1C
InChIInChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15-/t22-,23+,24-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,37-,38+,39-,40+/m0/s1
InChIKeyJQESXHYTUWEFCM-YIXJCDIJSA-N
MW724.97 g/mol
LogP5.61
Rot. Bonds12

About (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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

(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 139589019) has the molecular formula C40H68O11 and a molecular weight of 724.97 g/mol. Its IUPAC name is (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 CID139589019
Molecular FormulaC40H68O11
Molecular Weight724.97 g/mol
Exact Mass724.48
IUPAC Name(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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@@](O)(CO)[C@@H](C)C[C@H]5C)C[C@@H]4C)O3)C[C@@H]2C)[C@H]1C
InChIInChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15-/t22-,23+,24-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,37-,38+,39-,40+/m0/s1
InChIKeyJQESXHYTUWEFCM-YIXJCDIJSA-N
XLogP5.61
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 139589019) is (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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@@](O)(CO)[C@@H](C)C[C@H]5C)C[C@@H]4C)O3)C[C@@H]2C)[C@H]1C.
What is the InChIKey of (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 JQESXHYTUWEFCM-YIXJCDIJSA-N. The full InChI is InChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15-/t22-,23+,24-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,37-,38+,39-,40+/m0/s1.
What are the key properties of (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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?
(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 724.97 g/mol, XLogP of 5.61, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-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 139589019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).