(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one

C26H43NO8 — CID 164791031

IUPAC(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H]3OC(O)CCN(C)CC(O)O[C@@H]3[C@@]2(C)O1
InChIInChI=1S/C26H43NO8/c1-8-23(4)13-16(29)26(32)24(5)15(28)9-11-22(2,3)20(24)19-21(25(26,6)35-23)34-18(31)14-27(7)12-10-17(30)33-19/h8,15,17-21,28,30-32H,1,9-14H2,2-7H3/t15-,17?,18?,19-,20-,21-,23-,24-,25+,26-/m0/s1
InChIKeyLRKGQBCVOLWDOV-WQXBEGAXSA-N
MW497.63 g/mol
LogP0.97
Rot. Bonds1

About (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one

(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one (PubChem CID 164791031) has the molecular formula C26H43NO8 and a molecular weight of 497.63 g/mol. Its IUPAC name is (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one.

Molecular Properties

Compound Name(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one
PubChem CID164791031
Molecular FormulaC26H43NO8
Molecular Weight497.63 g/mol
Exact Mass497.30
IUPAC Name(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H]3OC(O)CCN(C)CC(O)O[C@@H]3[C@@]2(C)O1
InChIInChI=1S/C26H43NO8/c1-8-23(4)13-16(29)26(32)24(5)15(28)9-11-22(2,3)20(24)19-21(25(26,6)35-23)34-18(31)14-27(7)12-10-17(30)33-19/h8,15,17-21,28,30-32H,1,9-14H2,2-7H3/t15-,17?,18?,19-,20-,21-,23-,24-,25+,26-/m0/s1
InChIKeyLRKGQBCVOLWDOV-WQXBEGAXSA-N
XLogP0.97
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one?
The IUPAC name of (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one (CID 164791031) is (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one.
What is the SMILES notation for (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one?
The canonical SMILES for (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H]3OC(O)CCN(C)CC(O)O[C@@H]3[C@@]2(C)O1.
What is the InChIKey of (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one?
The InChIKey is LRKGQBCVOLWDOV-WQXBEGAXSA-N. The full InChI is InChI=1S/C26H43NO8/c1-8-23(4)13-16(29)26(32)24(5)15(28)9-11-22(2,3)20(24)19-21(25(26,6)35-23)34-18(31)14-27(7)12-10-17(30)33-19/h8,15,17-21,28,30-32H,1,9-14H2,2-7H3/t15-,17?,18?,19-,20-,21-,23-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one?
(1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one has a molecular weight of 497.63 g/mol, XLogP of 0.97, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7S,8R,9S,13S,14S)-4-ethenyl-7,9,16,21-tetrahydroxy-2,4,8,12,12,19-hexamethyl-3,15,22-trioxa-19-azatetracyclo[12.8.0.02,7.08,13]docosan-6-one is sourced from PubChem (CID 164791031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).