(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide

C43H79N3O15 — CID 157057143

About (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide

(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide (PubChem CID 157057143) has the molecular formula C43H79N3O15 and a molecular weight of 878.11 g/mol. Its IUPAC name is (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide.

Molecular Properties

• Compound Name: (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
• PubChem CID: 157057143
• Molecular Formula: C43H79N3O15
• Molecular Weight: 878.11 g/mol
• Exact Mass: 877.55
• IUPAC Name: (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
• SMILES: COCCCNC(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C43H79N3O15/c1-29-38(53)40(55)33(27-47)60-42(29)58-25-14-6-10-20-35(50)44-22-13-12-17-31(32(49)18-8-4-5-9-19-36(51)45-23-16-24-57-3)46-37(52)21-11-7-15-26-59-43-30(2)39(54)41(56)34(28-48)61-43/h29-31,33-34,38-43,47-48,53-56H,4-28H2,1-3H3,(H,44,50)(H,45,51)(H,46,52)/t29?,30?,31-,33?,34?,38?,39?,40?,41?,42?,43?/m0/s1
• InChIKey: RSDXFWHCODKYKL-ZABGFQCXSA-N
• XLogP: 1.12
• TPSA: 271.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.11
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide?

The IUPAC name of (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide (CID 157057143) is (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide.

What is the SMILES notation for (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide?

The canonical SMILES for (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide is COCCCNC(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide?

The InChIKey is RSDXFWHCODKYKL-ZABGFQCXSA-N. The full InChI is InChI=1S/C43H79N3O15/c1-29-38(53)40(55)33(27-47)60-42(29)58-25-14-6-10-20-35(50)44-22-13-12-17-31(32(49)18-8-4-5-9-19-36(51)45-23-16-24-57-3)46-37(52)21-11-7-15-26-59-43-30(2)39(54)41(56)34(28-48)61-43/h29-31,33-34,38-43,47-48,53-56H,4-28H2,1-3H3,(H,44,50)(H,45,51)(H,46,52)/t29?,30?,31-,33?,34?,38?,39?,40?,41?,42?,43?/m0/s1.

What are the key properties of (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide?

(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide has a molecular weight of 878.11 g/mol, XLogP of 1.12, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide is sourced from PubChem (CID 157057143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).