(8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane

C50H78N4O11 — CID 158504202

About (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane

(8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane (PubChem CID 158504202) has the molecular formula C50H78N4O11 and a molecular weight of 911.19 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane
• PubChem CID: 158504202
• Molecular Formula: C50H78N4O11
• Molecular Weight: 911.19 g/mol
• Exact Mass: 910.57
• IUPAC Name: (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane
• SMILES: C.C.CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCC(C)C(=O)CCC(=O)N[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C48H70N4O11.2CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-43(58)50-38(30-53)47(61)49-25-24-31(2)39(54)22-23-44(59)52-45-34-19-21-41(56)36(29-34)35-27-33(18-20-40(35)55)28-37(48(62)63)51-46(60)32(3)26-42(45)57;;/h18-21,27,29,31-32,37-38,45,53,55-56H,4-17,22-26,28,30H2,1-3H3,(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63);2*1H4/t31?,32-,37+,38-,45+;;/m1../s1
• InChIKey: HKGRGQBQHHVUDT-NFDUIGDPSA-N
• XLogP: 7.37
• TPSA: 248.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.19
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane?

The IUPAC name of (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane (CID 158504202) is (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane.

What is the SMILES notation for (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane?

The canonical SMILES for (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane is C.C.CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCC(C)C(=O)CCC(=O)N[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane?

The InChIKey is HKGRGQBQHHVUDT-NFDUIGDPSA-N. The full InChI is InChI=1S/C48H70N4O11.2CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-43(58)50-38(30-53)47(61)49-25-24-31(2)39(54)22-23-44(59)52-45-34-19-21-41(56)36(29-34)35-27-33(18-20-40(35)55)28-37(48(62)63)51-46(60)32(3)26-42(45)57;;/h18-21,27,29,31-32,37-38,45,53,55-56H,4-17,22-26,28,30H2,1-3H3,(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63);2*1H4/t31?,32-,37+,38-,45+;;/m1../s1.

What are the key properties of (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane?

(8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane has a molecular weight of 911.19 g/mol, XLogP of 7.37, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[7-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-5-methyl-4-oxoheptanoyl]amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methane is sourced from PubChem (CID 158504202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).