methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate

C99H123N9O24S2 — CID 157293991

About methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate

methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate (PubChem CID 157293991) has the molecular formula C99H123N9O24S2 and a molecular weight of 1887.25 g/mol. Its IUPAC name is methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate.

Molecular Properties

• Compound Name: methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
• PubChem CID: 157293991
• Molecular Formula: C99H123N9O24S2
• Molecular Weight: 1887.25 g/mol
• Exact Mass: 1885.81
• IUPAC Name: methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
• SMILES: C.C/C=C/C(O)C(C)(C(=O)OC)C1C/C=C\C=C/C=C\c2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(/C=C/C)OC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H]2CSSC[C@@H](C(=O)C[C@@H](C(N)=O)C(C)O)NC(=O)[C@H](C(C)C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)CC(=O)[C@@H](Cc3ccc(O)cc3)NC2=O)C/C=C\C=C/C=C\c2nc(co2)C(=O)O1
• InChI: InChI=1S/C98H119N9O24S2.CH4/c1-10-29-81(114)97(6,95(123)125-8)83-36-21-14-12-16-23-39-87-104-75(56-128-87)94(122)131-84(37-22-15-13-17-24-38-86-103-74(55-127-86)93(121)130-83)98(7,96(124)126-9)82(30-11-2)129-88(116)45-44-85(115)102-72(47-61-31-19-18-20-32-61)78(111)51-65-57-132-133-58-76(80(113)53-69(60(5)108)89(100)117)107-92(120)68(59(3)4)52-79(112)71(35-27-28-46-99)105-90(118)63(49-64-54-101-70-34-26-25-33-67(64)70)50-77(110)73(106-91(65)119)48-62-40-42-66(109)43-41-62;/h10-26,29-34,38-43,54-56,59-60,63,65,68-69,71-73,76,81-84,101,108-109,114H,27-28,35-37,44-53,57-58,99H2,1-9H3,(H2,100,117)(H,102,115)(H,105,118)(H,106,119)(H,107,120);1H4/b16-12-,17-13-,21-14-,22-15-,29-10+,30-11+,38-24-,39-23-;/t60?,63-,65-,68-,69+,71-,72+,73+,76-,81?,82?,83?,84?,97?,98?;/m0./s1
• InChIKey: BBCYVSXNNOJKRX-SPBBBPMNSA-N
• XLogP: 10.86
• TPSA: 513.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.25
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

The IUPAC name of methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate (CID 157293991) is methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate.

What is the SMILES notation for methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

The canonical SMILES for methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate is C.C/C=C/C(O)C(C)(C(=O)OC)C1C/C=C\C=C/C=C\c2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(/C=C/C)OC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H]2CSSC[C@@H](C(=O)C[C@@H](C(N)=O)C(C)O)NC(=O)[C@H](C(C)C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)CC(=O)[C@@H](Cc3ccc(O)cc3)NC2=O)C/C=C\C=C/C=C\c2nc(co2)C(=O)O1.

What is the InChIKey of methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

The InChIKey is BBCYVSXNNOJKRX-SPBBBPMNSA-N. The full InChI is InChI=1S/C98H119N9O24S2.CH4/c1-10-29-81(114)97(6,95(123)125-8)83-36-21-14-12-16-23-39-87-104-75(56-128-87)94(122)131-84(37-22-15-13-17-24-38-86-103-74(55-127-86)93(121)130-83)98(7,96(124)126-9)82(30-11-2)129-88(116)45-44-85(115)102-72(47-61-31-19-18-20-32-61)78(111)51-65-57-132-133-58-76(80(113)53-69(60(5)108)89(100)117)107-92(120)68(59(3)4)52-79(112)71(35-27-28-46-99)105-90(118)63(49-64-54-101-70-34-26-25-33-67(64)70)50-77(110)73(106-91(65)119)48-62-40-42-66(109)43-41-62;/h10-26,29-34,38-43,54-56,59-60,63,65,68-69,71-73,76,81-84,101,108-109,114H,27-28,35-37,44-53,57-58,99H2,1-9H3,(H2,100,117)(H,102,115)(H,105,118)(H,106,119)(H,107,120);1H4/b16-12-,17-13-,21-14-,22-15-,29-10+,30-11+,38-24-,39-23-;/t60?,63-,65-,68-,69+,71-,72+,73+,76-,81?,82?,83?,84?,97?,98?;/m0./s1.

What are the key properties of methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate has a molecular weight of 1887.25 g/mol, XLogP of 10.86, 32 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-4-[(3R)-3-carbamoyl-4-hydroxypentanoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-19-yl]-3-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate is sourced from PubChem (CID 157293991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).