[4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane

C138H189N15O39P2 — CID 158019122

IUPAC[4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane
SMILESC.CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)O[C@H](C(=O)OC2C[C@]3(O)[C@H](OC(=O)c4ccccc4)[C@H]4[C@@]5(OC(C)=O)CO[C@H]5C[C@@H](O)[C@]4(C)C(=O)[C@@H](OC(C)=O)C(=C2C)C3(C)C)[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1)C(=O)NCC(C)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)NCC(C)O
InChIInChI=1S/C137H185N15O39P2.CH4/c1-19-131(15,125(173)142-69-82(6)153)77-133(17,127(175)145-74-109(162)149-101(65-89-45-30-22-31-46-89)121(169)151-97(61-80(2)3)116(164)140-71-106(159)139-60-40-58-137(178,192(179,180)181)193(182,183)184)78-132(16,126(174)143-70-83(7)154)76-129(11,12)124(172)144-73-108(161)148-100(64-88-43-28-21-29-44-88)120(168)152-98(62-81(4)5)117(165)141-72-107(160)147-99(63-87-41-26-20-27-42-87)119(167)150-96(53-38-39-59-138)118(166)146-94-56-54-90(55-57-94)75-185-128(176)189-111(95(91-47-32-23-33-48-91)66-102(157)92-49-34-24-35-50-92)123(171)188-103-68-136(177)115(190-122(170)93-51-36-25-37-52-93)113-134(18,104(158)67-105-135(113,79-186-105)191-86(10)156)114(163)112(187-85(9)155)110(84(103)8)130(136,13)14;/h20-37,41-52,54-57,80-83,95-101,103-105,111-113,115,153-154,158,177-178H,19,38-40,53,58-79,138H2,1-18H3,(H,139,159)(H,140,164)(H,141,165)(H,142,173)(H,143,174)(H,144,172)(H,145,175)(H,146,166)(H,147,160)(H,148,161)(H,149,162)(H,150,167)(H,151,169)(H,152,168)(H2,179,180,181)(H2,182,183,184);1H4/t82?,83?,95-,96?,97?,98?,99?,100?,101?,103?,104-,105+,111+,112+,113-,115-,131?,132?,133?,134+,135-,136+;/m1./s1
InChIKeyFFVPWSDUACHPNF-RMDRARTLSA-N
MW2744.04 g/mol
LogP7.40
Rot. Bonds70

About [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane

[4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane (PubChem CID 158019122) has the molecular formula C138H189N15O39P2 and a molecular weight of 2744.04 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane.

Molecular Properties

Compound Name[4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane
PubChem CID158019122
Molecular FormulaC138H189N15O39P2
Molecular Weight2744.04 g/mol
Exact Mass2742.27
IUPAC Name[4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane
SMILESC.CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)O[C@H](C(=O)OC2C[C@]3(O)[C@H](OC(=O)c4ccccc4)[C@H]4[C@@]5(OC(C)=O)CO[C@H]5C[C@@H](O)[C@]4(C)C(=O)[C@@H](OC(C)=O)C(=C2C)C3(C)C)[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1)C(=O)NCC(C)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)NCC(C)O
InChIInChI=1S/C137H185N15O39P2.CH4/c1-19-131(15,125(173)142-69-82(6)153)77-133(17,127(175)145-74-109(162)149-101(65-89-45-30-22-31-46-89)121(169)151-97(61-80(2)3)116(164)140-71-106(159)139-60-40-58-137(178,192(179,180)181)193(182,183)184)78-132(16,126(174)143-70-83(7)154)76-129(11,12)124(172)144-73-108(161)148-100(64-88-43-28-21-29-44-88)120(168)152-98(62-81(4)5)117(165)141-72-107(160)147-99(63-87-41-26-20-27-42-87)119(167)150-96(53-38-39-59-138)118(166)146-94-56-54-90(55-57-94)75-185-128(176)189-111(95(91-47-32-23-33-48-91)66-102(157)92-49-34-24-35-50-92)123(171)188-103-68-136(177)115(190-122(170)93-51-36-25-37-52-93)113-134(18,104(158)67-105-135(113,79-186-105)191-86(10)156)114(163)112(187-85(9)155)110(84(103)8)130(136,13)14;/h20-37,41-52,54-57,80-83,95-101,103-105,111-113,115,153-154,158,177-178H,19,38-40,53,58-79,138H2,1-18H3,(H,139,159)(H,140,164)(H,141,165)(H,142,173)(H,143,174)(H,144,172)(H,145,175)(H,146,166)(H,147,160)(H,148,161)(H,149,162)(H,150,167)(H,151,169)(H,152,168)(H2,179,180,181)(H2,182,183,184);1H4/t82?,83?,95-,96?,97?,98?,99?,100?,101?,103?,104-,105+,111+,112+,113-,115-,131?,132?,133?,134+,135-,136+;/m1./s1
InChIKeyFFVPWSDUACHPNF-RMDRARTLSA-N
XLogP7.40
TPSA833.73 Ų
H-Bond Donors24
H-Bond Acceptors36
Rotatable Bonds70
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002744.04
LogP ≤ 57.40
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane?
The IUPAC name of [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane (CID 158019122) is [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane.
What is the SMILES notation for [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane?
The canonical SMILES for [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane is C.CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)O[C@H](C(=O)OC2C[C@]3(O)[C@H](OC(=O)c4ccccc4)[C@H]4[C@@]5(OC(C)=O)CO[C@H]5C[C@@H](O)[C@]4(C)C(=O)[C@@H](OC(C)=O)C(=C2C)C3(C)C)[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1)C(=O)NCC(C)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)NCC(C)O.
What is the InChIKey of [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane?
The InChIKey is FFVPWSDUACHPNF-RMDRARTLSA-N. The full InChI is InChI=1S/C137H185N15O39P2.CH4/c1-19-131(15,125(173)142-69-82(6)153)77-133(17,127(175)145-74-109(162)149-101(65-89-45-30-22-31-46-89)121(169)151-97(61-80(2)3)116(164)140-71-106(159)139-60-40-58-137(178,192(179,180)181)193(182,183)184)78-132(16,126(174)143-70-83(7)154)76-129(11,12)124(172)144-73-108(161)148-100(64-88-43-28-21-29-44-88)120(168)152-98(62-81(4)5)117(165)141-72-107(160)147-99(63-87-41-26-20-27-42-87)119(167)150-96(53-38-39-59-138)118(166)146-94-56-54-90(55-57-94)75-185-128(176)189-111(95(91-47-32-23-33-48-91)66-102(157)92-49-34-24-35-50-92)123(171)188-103-68-136(177)115(190-122(170)93-51-36-25-37-52-93)113-134(18,104(158)67-105-135(113,79-186-105)191-86(10)156)114(163)112(187-85(9)155)110(84(103)8)130(136,13)14;/h20-37,41-52,54-57,80-83,95-101,103-105,111-113,115,153-154,158,177-178H,19,38-40,53,58-79,138H2,1-18H3,(H,139,159)(H,140,164)(H,141,165)(H,142,173)(H,143,174)(H,144,172)(H,145,175)(H,146,166)(H,147,160)(H,148,161)(H,149,162)(H,150,167)(H,151,169)(H,152,168)(H2,179,180,181)(H2,182,183,184);1H4/t82?,83?,95-,96?,97?,98?,99?,100?,101?,103?,104-,105+,111+,112+,113-,115-,131?,132?,133?,134+,135-,136+;/m1./s1.
What are the key properties of [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane?
[4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane has a molecular weight of 2744.04 g/mol, XLogP of 7.40, 70 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[[2-[[2-[[7-[[2-[[1-[[1-[[2-[[1-[[6-amino-1-[4-[[(2S,3R)-1-[[(1R,2R,3S,4R,7S,9R,10R,12S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1,5-dioxo-3,5-diphenylpentan-2-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-(2-hydroxypropylcarbamoyl)-2-[2-(2-hydroxypropylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;methane is sourced from PubChem (CID 158019122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).