(3S,4R,8R,11R)-4,6-dihydroxy-15-(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 137303250

IUPAC(3S,4R,8R,11R)-4,6-dihydroxy-15-(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
SMILESCOCC(O)C1OC(=O)C(COC)C2C=C[C@@H]3C4C(O)C(COC)[C@@H](O)[C@H]3OC24C(C)=CC1C
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/t12?,14-,15?,16?,17?,18?,19?,20?,21-,22?,23+,25?/m1/s1
InChIKeyPBEMEFJNVSPXIA-ZVYVJORQSA-N
MW482.57 g/mol
LogP0.32
Rot. Bonds7

About (3S,4R,8R,11R)-4,6-dihydroxy-15-(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

(3S,4R,8R,11R)-4,6-dihydroxy-15-(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 137303250) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is (3S,4R,8R,11R)-4,6-dihydroxy-15-(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(3S,4R,8R,11R)-4,6-dihydroxy-15-(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 CID137303250
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name(3S,4R,8R,11R)-4,6-dihydroxy-15-(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
SMILESCOCC(O)C1OC(=O)C(COC)C2C=C[C@@H]3C4C(O)C(COC)[C@@H](O)[C@H]3OC24C(C)=CC1C
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/t12?,14-,15?,16?,17?,18?,19?,20?,21-,22?,23+,25?/m1/s1
InChIKeyPBEMEFJNVSPXIA-ZVYVJORQSA-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 (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 137303250) is (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 COCC(O)C1OC(=O)C(COC)C2C=C[C@@H]3C4C(O)C(COC)[C@@H](O)[C@H]3OC24C(C)=CC1C.
What is the InChIKey of (3S,4R,8R,11R)-4,6-dihydroxy-15-(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-ZVYVJORQSA-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/t12?,14-,15?,16?,17?,18?,19?,20?,21-,22?,23+,25?/m1/s1.
What are the key properties of (3S,4R,8R,11R)-4,6-dihydroxy-15-(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?
(3S,4R,8R,11R)-4,6-dihydroxy-15-(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 (3S,4R,8R,11R)-4,6-dihydroxy-15-(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 137303250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).