(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

C25H38O9 — CID 134942840

IUPAC(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCOC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@@H](O)COC)OC(=O)[C@@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O
InChIInChI=1S/C25H38O9/c1-12-8-13(2)25-17(15(9-30-3)24(29)33-22(12)18(26)11-32-5)7-6-14-19(25)20(27)16(10-31-4)21(28)23(14)34-25/h6-8,12,14-23,26-28H,9-11H2,1-5H3/b13-8+/t12-,14-,15+,16-,17-,18+,19+,20-,21-,22+,23-,25+/m1/s1
InChIKeyPBEMEFJNVSPXIA-JFSWRMACSA-N
MW482.57 g/mol
LogP0.32
Rot. Bonds7

About (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (PubChem CID 134942840) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.

Molecular Properties

Compound Name(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
PubChem CID134942840
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCOC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@@H](O)COC)OC(=O)[C@@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O
InChIInChI=1S/C25H38O9/c1-12-8-13(2)25-17(15(9-30-3)24(29)33-22(12)18(26)11-32-5)7-6-14-19(25)20(27)16(10-31-4)21(28)23(14)34-25/h6-8,12,14-23,26-28H,9-11H2,1-5H3/b13-8+/t12-,14-,15+,16-,17-,18+,19+,20-,21-,22+,23-,25+/m1/s1
InChIKeyPBEMEFJNVSPXIA-JFSWRMACSA-N
XLogP0.32
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (CID 134942840) is (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.
What is the SMILES notation for (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The canonical SMILES for (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is COC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@@H](O)COC)OC(=O)[C@@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The InChIKey is PBEMEFJNVSPXIA-JFSWRMACSA-N. The full InChI is InChI=1S/C25H38O9/c1-12-8-13(2)25-17(15(9-30-3)24(29)33-22(12)18(26)11-32-5)7-6-14-19(25)20(27)16(10-31-4)21(28)23(14)34-25/h6-8,12,14-23,26-28H,9-11H2,1-5H3/b13-8+/t12-,14-,15+,16-,17-,18+,19+,20-,21-,22+,23-,25+/m1/s1.
What are the key properties of (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one has a molecular weight of 482.57 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is sourced from PubChem (CID 134942840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).