(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane

C129H150Cl4N10O31Si — CID 163961004

IUPAC(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane
SMILESC.C.CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C67H79Cl2N5O15Si.C60H63Cl2N5O16.2CH4/c1-14-35(21-32(2)3)62(78)74-59-46(75)27-40(30-54(70)77)63(79)72-57-39-28-52(61(86-11)53(29-39)88-50-20-17-38(26-45(50)69)60(59)89-90(12,13)67(6,7)8)87-49-19-15-36(25-44(49)68)34(5)56-65(81)73-58(66(82)83)43-22-33(4)23-51(85-10)55(43)42-24-37(16-18-48(42)84-9)41(31-47(57)76)64(80)71-56;1-8-28(15-26(2)3)56(73)66-51-39(68)21-33(24-47(63)70)57(74)64-49-32-22-45(82-42-13-10-30(53(51)71)19-37(42)61)55(81-7)46(23-32)83-43-14-11-31(20-38(43)62)54(72)52-59(76)65-50(60(77)78)36-16-27(4)17-44(80-6)48(36)35-18-29(9-12-41(35)79-5)34(25-40(49)69)58(75)67-52;;/h15-20,22-26,28-29,32,34-35,40-41,56-60H,14,21,27,30-31H2,1-13H3,(H2,70,77)(H,71,80)(H,72,79)(H,73,81)(H,74,78)(H,82,83);9-14,16-20,22-23,26,28,33-34,49-54,71-72H,8,15,21,24-25H2,1-7H3,(H2,63,70)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H,77,78);2*1H4/t34-,35+,40+,41-,56+,57-,58-,59+,60-;28-,33-,34+,49+,50+,51-,52-,53+,54+;;/m10../s1
InChIKeySHKSVRZVQOJGFY-PEUQWOTISA-N
MW2506.56 g/mol
LogP20.02
Rot. Bonds24

About (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane

(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane (PubChem CID 163961004) has the molecular formula C129H150Cl4N10O31Si and a molecular weight of 2506.56 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane
PubChem CID163961004
Molecular FormulaC129H150Cl4N10O31Si
Molecular Weight2506.56 g/mol
Exact Mass2502.90
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane
SMILESC.C.CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C67H79Cl2N5O15Si.C60H63Cl2N5O16.2CH4/c1-14-35(21-32(2)3)62(78)74-59-46(75)27-40(30-54(70)77)63(79)72-57-39-28-52(61(86-11)53(29-39)88-50-20-17-38(26-45(50)69)60(59)89-90(12,13)67(6,7)8)87-49-19-15-36(25-44(49)68)34(5)56-65(81)73-58(66(82)83)43-22-33(4)23-51(85-10)55(43)42-24-37(16-18-48(42)84-9)41(31-47(57)76)64(80)71-56;1-8-28(15-26(2)3)56(73)66-51-39(68)21-33(24-47(63)70)57(74)64-49-32-22-45(82-42-13-10-30(53(51)71)19-37(42)61)55(81-7)46(23-32)83-43-14-11-31(20-38(43)62)54(72)52-59(76)65-50(60(77)78)36-16-27(4)17-44(80-6)48(36)35-18-29(9-12-41(35)79-5)34(25-40(49)69)58(75)67-52;;/h15-20,22-26,28-29,32,34-35,40-41,56-60H,14,21,27,30-31H2,1-13H3,(H2,70,77)(H,71,80)(H,72,79)(H,73,81)(H,74,78)(H,82,83);9-14,16-20,22-23,26,28,33-34,49-54,71-72H,8,15,21,24-25H2,1-7H3,(H2,63,70)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H,77,78);2*1H4/t34-,35+,40+,41-,56+,57-,58-,59+,60-;28-,33-,34+,49+,50+,51-,52-,53+,54+;;/m10../s1
InChIKeySHKSVRZVQOJGFY-PEUQWOTISA-N
XLogP20.02
TPSA603.85 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms175
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002506.56
LogP ≤ 520.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane (CID 163961004) is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane is C.C.CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](C)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(C)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?
The InChIKey is SHKSVRZVQOJGFY-PEUQWOTISA-N. The full InChI is InChI=1S/C67H79Cl2N5O15Si.C60H63Cl2N5O16.2CH4/c1-14-35(21-32(2)3)62(78)74-59-46(75)27-40(30-54(70)77)63(79)72-57-39-28-52(61(86-11)53(29-39)88-50-20-17-38(26-45(50)69)60(59)89-90(12,13)67(6,7)8)87-49-19-15-36(25-44(49)68)34(5)56-65(81)73-58(66(82)83)43-22-33(4)23-51(85-10)55(43)42-24-37(16-18-48(42)84-9)41(31-47(57)76)64(80)71-56;1-8-28(15-26(2)3)56(73)66-51-39(68)21-33(24-47(63)70)57(74)64-49-32-22-45(82-42-13-10-30(53(51)71)19-37(42)61)55(81-7)46(23-32)83-43-14-11-31(20-38(43)62)54(72)52-59(76)65-50(60(77)78)36-16-27(4)17-44(80-6)48(36)35-18-29(9-12-41(35)79-5)34(25-40(49)69)58(75)67-52;;/h15-20,22-26,28-29,32,34-35,40-41,56-60H,14,21,27,30-31H2,1-13H3,(H2,70,77)(H,71,80)(H,72,79)(H,73,81)(H,74,78)(H,82,83);9-14,16-20,22-23,26,28,33-34,49-54,71-72H,8,15,21,24-25H2,1-7H3,(H2,63,70)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H,77,78);2*1H4/t34-,35+,40+,41-,56+,57-,58-,59+,60-;28-,33-,34+,49+,50+,51-,52-,53+,54+;;/m10../s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?
(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane has a molecular weight of 2506.56 g/mol, XLogP of 20.02, 24 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-18-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-32,35,48-trimethoxy-2,37-dimethyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2,18-dihydroxy-32,35,48-trimethoxy-37-methyl-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane is sourced from PubChem (CID 163961004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).