(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid

C26H48O8 — CID 163002733

IUPAC(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid
SMILESCO[C@H]([C@@H](C)[C@@H](O)CC(=O)O)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](O)[C@H](C)C=C(C)C
InChIInChI=1S/C26H48O8/c1-14(2)11-15(3)22(31)26(9,33)23(32)17(5)12-16(4)21(30)25(7,8)24(34-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31-33H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17+,18+,19+,22+,23-,24-,26-/m1/s1
InChIKeyQLGNJMNPBNKCBO-CBBMPAPCSA-N
MW488.66 g/mol
LogP2.81
Rot. Bonds15

About (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid

(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid (PubChem CID 163002733) has the molecular formula C26H48O8 and a molecular weight of 488.66 g/mol. Its IUPAC name is (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid.

Molecular Properties

Compound Name(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid
PubChem CID163002733
Molecular FormulaC26H48O8
Molecular Weight488.66 g/mol
Exact Mass488.33
IUPAC Name(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid
SMILESCO[C@H]([C@@H](C)[C@@H](O)CC(=O)O)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](O)[C@H](C)C=C(C)C
InChIInChI=1S/C26H48O8/c1-14(2)11-15(3)22(31)26(9,33)23(32)17(5)12-16(4)21(30)25(7,8)24(34-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31-33H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17+,18+,19+,22+,23-,24-,26-/m1/s1
InChIKeyQLGNJMNPBNKCBO-CBBMPAPCSA-N
XLogP2.81
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid?
The IUPAC name of (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid (CID 163002733) is (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid.
What is the SMILES notation for (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid?
The canonical SMILES for (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid is CO[C@H]([C@@H](C)[C@@H](O)CC(=O)O)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](O)[C@H](C)C=C(C)C.
What is the InChIKey of (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid?
The InChIKey is QLGNJMNPBNKCBO-CBBMPAPCSA-N. The full InChI is InChI=1S/C26H48O8/c1-14(2)11-15(3)22(31)26(9,33)23(32)17(5)12-16(4)21(30)25(7,8)24(34-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31-33H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17+,18+,19+,22+,23-,24-,26-/m1/s1.
What are the key properties of (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid?
(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid has a molecular weight of 488.66 g/mol, XLogP of 2.81, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid is sourced from PubChem (CID 163002733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).