methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C44H64N6O11 — CID 123945103

About methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 123945103) has the molecular formula C44H64N6O11 and a molecular weight of 853.03 g/mol. Its IUPAC name is methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 123945103
• Molecular Formula: C44H64N6O11
• Molecular Weight: 853.03 g/mol
• Exact Mass: 852.46
• IUPAC Name: methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCCCCCC(=O)NCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)OC)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C44H64N6O11/c1-8-9-10-11-12-16-36(53)45-23-21-37(54)48-32(15-13-14-22-46-43(59)61-44(3,4)5)41(57)50(6)38-29-18-20-35(52)31(26-29)30-24-28(17-19-34(30)51)25-33(42(58)60-7)49-39(55)27(2)47-40(38)56/h17-20,24,26-27,32-33,38,51-52H,8-16,21-23,25H2,1-7H3,(H,45,53)(H,46,59)(H,47,56)(H,48,54)(H,49,55)
• InChIKey: PCRGAMLPCOIFLH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 241.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.03
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 123945103) is methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCCCCC(=O)NCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)OC)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is PCRGAMLPCOIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O11/c1-8-9-10-11-12-16-36(53)45-23-21-37(54)48-32(15-13-14-22-46-43(59)61-44(3,4)5)41(57)50(6)38-29-18-20-35(52)31(26-29)30-24-28(17-19-34(30)51)25-33(42(58)60-7)49-39(55)27(2)47-40(38)56/h17-20,24,26-27,32-33,38,51-52H,8-16,21-23,25H2,1-7H3,(H,45,53)(H,46,59)(H,47,56)(H,48,54)(H,49,55).

What are the key properties of methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 853.03 g/mol, XLogP of 4.03, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 123945103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).