(1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one

C35H58O13 — CID 139589355

IUPAC(1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one
SMILESCCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/[C@@H]2O[C@@]2(C)[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C35H58O13/c1-4-5-10-14-27(41)31-28(42)19-24(38)17-22(36)16-23(37)18-25(39)20-29(43)32(44)33(45)35(3)30(48-35)15-12-9-7-6-8-11-13-26(40)21(2)47-34(31)46/h6-9,11-13,15,21-33,36-45H,4-5,10,14,16-20H2,1-3H3/b8-6+,9-7+,13-11+,15-12+/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,35-/m1/s1
InChIKeyXHUXEMPYNUEZRB-WFGNBDNNSA-N
MW686.84 g/mol
LogP0.07
Rot. Bonds5

About (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one

(1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one (PubChem CID 139589355) has the molecular formula C35H58O13 and a molecular weight of 686.84 g/mol. Its IUPAC name is (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one.

Molecular Properties

Compound Name(1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one
PubChem CID139589355
Molecular FormulaC35H58O13
Molecular Weight686.84 g/mol
Exact Mass686.39
IUPAC Name(1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one
SMILESCCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/[C@@H]2O[C@@]2(C)[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C35H58O13/c1-4-5-10-14-27(41)31-28(42)19-24(38)17-22(36)16-23(37)18-25(39)20-29(43)32(44)33(45)35(3)30(48-35)15-12-9-7-6-8-11-13-26(40)21(2)47-34(31)46/h6-9,11-13,15,21-33,36-45H,4-5,10,14,16-20H2,1-3H3/b8-6+,9-7+,13-11+,15-12+/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,35-/m1/s1
InChIKeyXHUXEMPYNUEZRB-WFGNBDNNSA-N
XLogP0.07
TPSA241.13 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 50.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one?
The IUPAC name of (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one (CID 139589355) is (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one.
What is the SMILES notation for (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one?
The canonical SMILES for (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one is CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/[C@@H]2O[C@@]2(C)[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one?
The InChIKey is XHUXEMPYNUEZRB-WFGNBDNNSA-N. The full InChI is InChI=1S/C35H58O13/c1-4-5-10-14-27(41)31-28(42)19-24(38)17-22(36)16-23(37)18-25(39)20-29(43)32(44)33(45)35(3)30(48-35)15-12-9-7-6-8-11-13-26(40)21(2)47-34(31)46/h6-9,11-13,15,21-33,36-45H,4-5,10,14,16-20H2,1-3H3/b8-6+,9-7+,13-11+,15-12+/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,35-/m1/s1.
What are the key properties of (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one?
(1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one has a molecular weight of 686.84 g/mol, XLogP of 0.07, 5 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4E,6E,8E,10S,11R,14R,15S,17S,19S,21R,23R,25R,26S,27R,28S)-10,15,17,19,21,23,25,26,27-nonahydroxy-14-[(1R)-1-hydroxyhexyl]-11,28-dimethyl-12,29-dioxabicyclo[26.1.0]nonacosa-2,4,6,8-tetraen-13-one is sourced from PubChem (CID 139589355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).