11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C55H88N10O16 — CID 123355862

About 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 123355862) has the molecular formula C55H88N10O16 and a molecular weight of 1145.36 g/mol. Its IUPAC name is 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 123355862
• Molecular Formula: C55H88N10O16
• Molecular Weight: 1145.36 g/mol
• Exact Mass: 1144.64
• IUPAC Name: 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCCCCCCCNCCC(=O)NC(CCCCN)C(=O)N(C)C1C(=O)NC(N)C(=O)NC(C(=O)NC(C)C(C)=O)Cc2ccc(OC3OC(CO)C(O)C(O)C3N)c(c2)-c2cc1ccc2OC1OC(CO)C(O)C(O)C1N
• InChI: InChI=1S/C55H88N10O16/c1-5-6-7-8-9-10-11-14-22-60-23-20-41(69)62-35(15-12-13-21-56)53(77)65(4)44-32-17-19-38(79-55-43(58)48(73)46(71)40(28-67)81-55)34(26-32)33-24-31(16-18-37(33)78-54-42(57)47(72)45(70)39(27-66)80-54)25-36(50(74)61-29(2)30(3)68)63-52(76)49(59)64-51(44)75/h16-19,24,26,29,35-36,39-40,42-49,54-55,60,66-67,70-73H,5-15,20-23,25,27-28,56-59H2,1-4H3,(H,61,74)(H,62,69)(H,63,76)(H,64,75)
• InChIKey: AYQQUDYAQFQGSZ-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 428.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.36
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 123355862) is 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCCCCNCCC(=O)NC(CCCCN)C(=O)N(C)C1C(=O)NC(N)C(=O)NC(C(=O)NC(C)C(C)=O)Cc2ccc(OC3OC(CO)C(O)C(O)C3N)c(c2)-c2cc1ccc2OC1OC(CO)C(O)C(O)C1N.

What is the InChIKey of 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is AYQQUDYAQFQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H88N10O16/c1-5-6-7-8-9-10-11-14-22-60-23-20-41(69)62-35(15-12-13-21-56)53(77)65(4)44-32-17-19-38(79-55-43(58)48(73)46(71)40(28-67)81-55)34(26-32)33-24-31(16-18-37(33)78-54-42(57)47(72)45(70)39(27-66)80-54)25-36(50(74)61-29(2)30(3)68)63-52(76)49(59)64-51(44)75/h16-19,24,26,29,35-36,39-40,42-49,54-55,60,66-67,70-73H,5-15,20-23,25,27-28,56-59H2,1-4H3,(H,61,74)(H,62,69)(H,63,76)(H,64,75).

What are the key properties of 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 1145.36 g/mol, XLogP of -2.59, 28 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-14-[[6-amino-2-[3-(decylamino)propanoylamino]hexanoyl]-methylamino]-3,18-bis[[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 123355862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).