(4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide

C94H133IN8O17 — CID 158588899

About (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide

(4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide (PubChem CID 158588899) has the molecular formula C94H133IN8O17 and a molecular weight of 1774.04 g/mol. Its IUPAC name is (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide.

Molecular Properties

• Compound Name: (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide
• PubChem CID: 158588899
• Molecular Formula: C94H133IN8O17
• Molecular Weight: 1774.04 g/mol
• Exact Mass: 1772.88
• IUPAC Name: (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide
• SMILES: C.CC.CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/[C@@H](OCCCN)C/C=C/C(=NOCC(=O)N1CCCCC1)C2.C[C@@H]1C/C=C/[C@@H](OCCCNC(=O)CCCCN2/C(=C\C=C\C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C/C=C/C(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.[I-]
• InChI: InChI=1S/C57H71N5O8.C34H51N3O9.C2H6.CH4.HI/c1-40-20-16-22-44(23-17-21-42(59-69-39-53(66)61-32-13-7-14-33-61)36-41-37-43(63)38-49(64)54(41)55(67)70-40)68-35-19-31-58-52(65)30-12-15-34-62-48-27-11-9-25-46(48)57(4,5)51(62)29-18-28-50-56(2,3)45-24-8-10-26-47(45)60(50)6;1-4-40-24-43-30-21-27-20-28(36-45-23-32(38)37-17-7-6-8-18-37)13-10-15-29(42-19-11-16-35)14-9-12-26(3)46-34(39)33(27)31(22-30)44-25-41-5-2;1-2;;/h8-11,16-18,21-22,24-29,37-38,40,44H,7,12-15,19-20,23,30-36,39H2,1-6H3,(H2-,58,63,64,65,67);9-10,13-14,21-22,26,29H,4-8,11-12,15-20,23-25,35H2,1-3H3;1-2H3;1H4;1H/b21-17+,22-16+,59-42?;13-10+,14-9+,36-28?;;;/t40-,44-;26-,29-;;;/m11.../s1
• InChIKey: TTXNNTPWYQTQSD-SDTMFASESA-N
• XLogP: 12.69
• TPSA: 293.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.04
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide?

The IUPAC name of (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide (CID 158588899) is (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide.

What is the SMILES notation for (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide?

The canonical SMILES for (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide is C.CC.CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/[C@@H](OCCCN)C/C=C/C(=NOCC(=O)N1CCCCC1)C2.C[C@@H]1C/C=C/[C@@H](OCCCNC(=O)CCCCN2/C(=C\C=C\C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C/C=C/C(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.[I-].

What is the InChIKey of (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide?

The InChIKey is TTXNNTPWYQTQSD-SDTMFASESA-N. The full InChI is InChI=1S/C57H71N5O8.C34H51N3O9.C2H6.CH4.HI/c1-40-20-16-22-44(23-17-21-42(59-69-39-53(66)61-32-13-7-14-33-61)36-41-37-43(63)38-49(64)54(41)55(67)70-40)68-35-19-31-58-52(65)30-12-15-34-62-48-27-11-9-25-46(48)57(4,5)51(62)29-18-28-50-56(2,3)45-24-8-10-26-47(45)60(50)6;1-4-40-24-43-30-21-27-20-28(36-45-23-32(38)37-17-7-6-8-18-37)13-10-15-29(42-19-11-16-35)14-9-12-26(3)46-34(39)33(27)31(22-30)44-25-41-5-2;1-2;;/h8-11,16-18,21-22,24-29,37-38,40,44H,7,12-15,19-20,23,30-36,39H2,1-6H3,(H2-,58,63,64,65,67);9-10,13-14,21-22,26,29H,4-8,11-12,15-20,23-25,35H2,1-3H3;1-2H3;1H4;1H/b21-17+,22-16+,59-42?;13-10+,14-9+,36-28?;;;/t40-,44-;26-,29-;;;/m11.../s1.

What are the key properties of (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide?

(4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide has a molecular weight of 1774.04 g/mol, XLogP of 12.69, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6E,8S,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[3-[[(4R,6E,8S,10E)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]-5-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanamide;ethane;methane;iodide is sourced from PubChem (CID 158588899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).