(1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one

C30H44O11 — CID 139584633

IUPAC(1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
SMILESC[C@@H]1CCC/C=C\[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O
InChIInChI=1S/C30H44O11/c1-19-11-5-2-9-15-23-26(34)22(32)17-21(39-23)14-8-3-6-12-20(13-7-4-10-16-25(33)38-19)40-30-29(37)28(36)27(35)24(18-31)41-30/h3-4,6-10,12,15-16,19-24,26-32,34-37H,2,5,11,13-14,17-18H2,1H3/b7-4+,8-3-,12-6+,15-9-,16-10-/t19-,20+,21+,22-,23+,24-,26-,27-,28+,29-,30-/m1/s1
InChIKeyUJGOPUMKVFREMX-YJUYFROXSA-N
MW580.67 g/mol
LogP0.73
Rot. Bonds3

About (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one

(1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one (PubChem CID 139584633) has the molecular formula C30H44O11 and a molecular weight of 580.67 g/mol. Its IUPAC name is (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one.

Molecular Properties

Compound Name(1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
PubChem CID139584633
Molecular FormulaC30H44O11
Molecular Weight580.67 g/mol
Exact Mass580.29
IUPAC Name(1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
SMILESC[C@@H]1CCC/C=C\[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O
InChIInChI=1S/C30H44O11/c1-19-11-5-2-9-15-23-26(34)22(32)17-21(39-23)14-8-3-6-12-20(13-7-4-10-16-25(33)38-19)40-30-29(37)28(36)27(35)24(18-31)41-30/h3-4,6-10,12,15-16,19-24,26-32,34-37H,2,5,11,13-14,17-18H2,1H3/b7-4+,8-3-,12-6+,15-9-,16-10-/t19-,20+,21+,22-,23+,24-,26-,27-,28+,29-,30-/m1/s1
InChIKeyUJGOPUMKVFREMX-YJUYFROXSA-N
XLogP0.73
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
The IUPAC name of (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one (CID 139584633) is (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one.
What is the SMILES notation for (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
The canonical SMILES for (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one is C[C@@H]1CCC/C=C\[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
The InChIKey is UJGOPUMKVFREMX-YJUYFROXSA-N. The full InChI is InChI=1S/C30H44O11/c1-19-11-5-2-9-15-23-26(34)22(32)17-21(39-23)14-8-3-6-12-20(13-7-4-10-16-25(33)38-19)40-30-29(37)28(36)27(35)24(18-31)41-30/h3-4,6-10,12,15-16,19-24,26-32,34-37H,2,5,11,13-14,17-18H2,1H3/b7-4+,8-3-,12-6+,15-9-,16-10-/t19-,20+,21+,22-,23+,24-,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
(1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one has a molecular weight of 580.67 g/mol, XLogP of 0.73, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,7R,10Z,12E,15R,16E,18Z,21S,23R,24R)-23,24-dihydroxy-7-methyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one is sourced from PubChem (CID 139584633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).