2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid

C75H94N12O20 — CID 163191234

About 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid

2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid (PubChem CID 163191234) has the molecular formula C75H94N12O20 and a molecular weight of 1483.64 g/mol. Its IUPAC name is 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid
• PubChem CID: 163191234
• Molecular Formula: C75H94N12O20
• Molecular Weight: 1483.64 g/mol
• Exact Mass: 1482.67
• IUPAC Name: 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid
• SMILES: CC=Cc1ccccc1C=C/C(O)=N/C1/C(O)=N\C(C)/C(O)=N/C(C(C)C(=O)O)/C(O)=N/C/C(O)=N/C(C(O)c2ccccc2)C(=O)N2CCCC2/C(O)=N/C(C(O)c2ccc(OC)cc2)/C(O)=N/C(Cc2c[nH]c3ccccc23)C(O)=NC(O)/C(O)=N/C(CC(C)C)/C(O)=N/C(C(O)C(C)C)C(=O)OC1C
• InChI: InChI=1S/C75H94N12O20/c1-10-19-43-20-14-15-21-44(43)29-32-54(88)81-57-42(8)107-75(105)60(61(90)39(4)5)85-65(94)51(34-38(2)3)80-71(100)72(101)86-66(95)52(35-47-36-76-50-25-17-16-24-49(47)50)79-70(99)58(62(91)46-27-30-48(106-9)31-28-46)84-67(96)53-26-18-33-87(53)73(102)59(63(92)45-22-12-11-13-23-45)82-55(89)37-77-68(97)56(40(6)74(103)104)83-64(93)41(7)78-69(57)98/h10-17,19-25,27-32,36,38-42,51-53,56-63,72,76,90-92,101H,18,26,33-35,37H2,1-9H3,(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,88)(H,82,89)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,103,104)
• InChIKey: VSYRHTLTZHXGJQ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 515.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.64
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid?

The IUPAC name of 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid (CID 163191234) is 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid.

What is the SMILES notation for 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid?

The canonical SMILES for 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid is CC=Cc1ccccc1C=C/C(O)=N/C1/C(O)=N\C(C)/C(O)=N/C(C(C)C(=O)O)/C(O)=N/C/C(O)=N/C(C(O)c2ccccc2)C(=O)N2CCCC2/C(O)=N/C(C(O)c2ccc(OC)cc2)/C(O)=N/C(Cc2c[nH]c3ccccc23)C(O)=NC(O)/C(O)=N/C(CC(C)C)/C(O)=N/C(C(O)C(C)C)C(=O)OC1C.

What is the InChIKey of 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid?

The InChIKey is VSYRHTLTZHXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H94N12O20/c1-10-19-43-20-14-15-21-44(43)29-32-54(88)81-57-42(8)107-75(105)60(61(90)39(4)5)85-65(94)51(34-38(2)3)80-71(100)72(101)86-66(95)52(35-47-36-76-50-25-17-16-24-49(47)50)79-70(99)58(62(91)46-27-30-48(106-9)31-28-46)84-67(96)53-26-18-33-87(53)73(102)59(63(92)45-22-12-11-13-23-45)82-55(89)37-77-68(97)56(40(6)74(103)104)83-64(93)41(7)78-69(57)98/h10-17,19-25,27-32,36,38-42,51-53,56-63,72,76,90-92,101H,18,26,33-35,37H2,1-9H3,(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,88)(H,82,89)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,103,104).

What are the key properties of 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid?

2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid has a molecular weight of 1483.64 g/mol, XLogP of 8.50, 17 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-(1-hydroxy-2-methylpropyl)-3-[hydroxy(phenyl)methyl]-15-[[1-hydroxy-3-(2-prop-1-enylphenyl)prop-2-enylidene]amino]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid is sourced from PubChem (CID 163191234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).