methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C118H176IN7O40S3 — CID 160798243

IUPACmethyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
SMILESCOC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O
InChIInChI=1S/C118H176IN7O40S3/c1-72(2)100(124-92(132)28-20-18-22-39-126-93(133)63-74(4)111(126)139)88(129)66-82(25-23-37-121-115(120)141)110(138)123-84-31-29-81(30-32-84)70-159-116(142)122-38-41-148-43-45-150-47-49-152-51-53-154-55-57-156-59-61-157-60-58-155-56-54-153-52-50-151-48-46-149-44-42-147-40-24-26-85(128)33-36-117(11,12)169-167-62-34-87-98-86(67-94(134)144-13)90(131)69-118(87,143)35-21-17-16-19-27-91(98)163-114-108(164-95-64-73(3)83(71-158-95)65-75(5)127)103(136)101(78(8)161-114)125-166-96-68-89(130)109(80(10)160-96)168-112(140)97-76(6)99(119)106(77(7)105(97)145-14)165-113-104(137)107(146-15)102(135)79(9)162-113/h16-17,29-32,34,72-74,78-80,82-83,89,91,95-96,100-104,107-109,113-114,125,130,135-137,143H,18,20,22-26,28,33,36-71H2,1-15H3,(H,122,142)(H,123,138)(H,124,132)(H3,120,121,141)/b17-16-,87-34-/t73?,74?,78?,79?,80?,82-,83?,89?,91+,95?,96?,100+,101?,102?,103?,104?,107?,108?,109?,113?,114?,118+/m1/s1
InChIKeyODFHTKLEMKGKJN-JNQAAYJPSA-N
MW2555.82 g/mol
LogP8.78
Rot. Bonds80

About methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 160798243) has the molecular formula C118H176IN7O40S3 and a molecular weight of 2555.82 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
PubChem CID160798243
Molecular FormulaC118H176IN7O40S3
Molecular Weight2555.82 g/mol
Exact Mass2554.02
IUPAC Namemethyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
SMILESCOC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O
InChIInChI=1S/C118H176IN7O40S3/c1-72(2)100(124-92(132)28-20-18-22-39-126-93(133)63-74(4)111(126)139)88(129)66-82(25-23-37-121-115(120)141)110(138)123-84-31-29-81(30-32-84)70-159-116(142)122-38-41-148-43-45-150-47-49-152-51-53-154-55-57-156-59-61-157-60-58-155-56-54-153-52-50-151-48-46-149-44-42-147-40-24-26-85(128)33-36-117(11,12)169-167-62-34-87-98-86(67-94(134)144-13)90(131)69-118(87,143)35-21-17-16-19-27-91(98)163-114-108(164-95-64-73(3)83(71-158-95)65-75(5)127)103(136)101(78(8)161-114)125-166-96-68-89(130)109(80(10)160-96)168-112(140)97-76(6)99(119)106(77(7)105(97)145-14)165-113-104(137)107(146-15)102(135)79(9)162-113/h16-17,29-32,34,72-74,78-80,82-83,89,91,95-96,100-104,107-109,113-114,125,130,135-137,143H,18,20,22-26,28,33,36-71H2,1-15H3,(H,122,142)(H,123,138)(H,124,132)(H3,120,121,141)/b17-16-,87-34-/t73?,74?,78?,79?,80?,82-,83?,89?,91+,95?,96?,100+,101?,102?,103?,104?,107?,108?,109?,113?,114?,118+/m1/s1
InChIKeyODFHTKLEMKGKJN-JNQAAYJPSA-N
XLogP8.78
TPSA607.69 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds80
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002555.82
LogP ≤ 58.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
The IUPAC name of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 160798243) is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.
What is the SMILES notation for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
The canonical SMILES for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is COC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.
What is the InChIKey of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
The InChIKey is ODFHTKLEMKGKJN-JNQAAYJPSA-N. The full InChI is InChI=1S/C118H176IN7O40S3/c1-72(2)100(124-92(132)28-20-18-22-39-126-93(133)63-74(4)111(126)139)88(129)66-82(25-23-37-121-115(120)141)110(138)123-84-31-29-81(30-32-84)70-159-116(142)122-38-41-148-43-45-150-47-49-152-51-53-154-55-57-156-59-61-157-60-58-155-56-54-153-52-50-151-48-46-149-44-42-147-40-24-26-85(128)33-36-117(11,12)169-167-62-34-87-98-86(67-94(134)144-13)90(131)69-118(87,143)35-21-17-16-19-27-91(98)163-114-108(164-95-64-73(3)83(71-158-95)65-75(5)127)103(136)101(78(8)161-114)125-166-96-68-89(130)109(80(10)160-96)168-112(140)97-76(6)99(119)106(77(7)105(97)145-14)165-113-104(137)107(146-15)102(135)79(9)162-113/h16-17,29-32,34,72-74,78-80,82-83,89,91,95-96,100-104,107-109,113-114,125,130,135-137,143H,18,20,22-26,28,33,36-71H2,1-15H3,(H,122,142)(H,123,138)(H,124,132)(H3,120,121,141)/b17-16-,87-34-/t73?,74?,78?,79?,80?,82-,83?,89?,91+,95?,96?,100+,101?,102?,103?,104?,107?,108?,109?,113?,114?,118+/m1/s1.
What are the key properties of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 2555.82 g/mol, XLogP of 8.78, 80 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 160798243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).