(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C88H106Cl2N8O28S — CID 58108610

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
SMILESCCCCCOc1ccc(S(=O)(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2CC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)C(CC)CC(C)C)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1
InChIInChI=1S/C88H106Cl2N8O28S/c1-7-9-14-27-119-49-18-20-50(21-19-49)127(117,118)93-26-13-11-10-12-25-92-39-54-58(101)37-53-68(75(54)107)52-29-44(15-22-57(52)100)51-36-60(103)69-47-33-63(121-61-23-16-45(30-55(61)89)73(105)71(96-81(110)43(8-2)28-41(3)4)59(102)32-48(35-66(91)104)82(111)94-69)78(64(34-47)122-62-24-17-46(31-56(62)90)74(106)72(97-83(51)112)84(113)95-70(53)85(114)115)125-86-79(77(109)76(108)65(40-99)123-86)124-67-38-88(6)80(42(5)120-67)126-87(116)98-88/h15-24,29-31,33-34,37,41-43,48,51,65,67,69-74,76-77,79-80,86,92-93,99-101,105-109H,7-14,25-28,32,35-36,38-40H2,1-6H3,(H2,91,104)(H,94,111)(H,95,113)(H,96,110)(H,97,112)(H,98,116)(H,114,115)/t42-,43?,48-,51+,65+,67-,69+,70-,71-,72-,73+,74+,76+,77-,79+,80+,86-,88-/m0/s1
InChIKeyGDRCVIPSOCDXAC-KGPHKOMDSA-N
MW1826.82 g/mol
LogP7.51
Rot. Bonds29

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 58108610) has the molecular formula C88H106Cl2N8O28S and a molecular weight of 1826.82 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
PubChem CID58108610
Molecular FormulaC88H106Cl2N8O28S
Molecular Weight1826.82 g/mol
Exact Mass1824.62
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
SMILESCCCCCOc1ccc(S(=O)(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2CC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)C(CC)CC(C)C)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1
InChIInChI=1S/C88H106Cl2N8O28S/c1-7-9-14-27-119-49-18-20-50(21-19-49)127(117,118)93-26-13-11-10-12-25-92-39-54-58(101)37-53-68(75(54)107)52-29-44(15-22-57(52)100)51-36-60(103)69-47-33-63(121-61-23-16-45(30-55(61)89)73(105)71(96-81(110)43(8-2)28-41(3)4)59(102)32-48(35-66(91)104)82(111)94-69)78(64(34-47)122-62-24-17-46(31-56(62)90)74(106)72(97-83(51)112)84(113)95-70(53)85(114)115)125-86-79(77(109)76(108)65(40-99)123-86)124-67-38-88(6)80(42(5)120-67)126-87(116)98-88/h15-24,29-31,33-34,37,41-43,48,51,65,67,69-74,76-77,79-80,86,92-93,99-101,105-109H,7-14,25-28,32,35-36,38-40H2,1-6H3,(H2,91,104)(H,94,111)(H,95,113)(H,96,110)(H,97,112)(H,98,116)(H,114,115)/t42-,43?,48-,51+,65+,67-,69+,70-,71-,72-,73+,74+,76+,77-,79+,80+,86-,88-/m0/s1
InChIKeyGDRCVIPSOCDXAC-KGPHKOMDSA-N
XLogP7.51
TPSA553.91 Ų
H-Bond Donors17
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001826.82
LogP ≤ 57.51
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 58108610) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCOc1ccc(S(=O)(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2CC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)C(CC)CC(C)C)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@]5(C)NC(=O)O[C@@H]5[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?
The InChIKey is GDRCVIPSOCDXAC-KGPHKOMDSA-N. The full InChI is InChI=1S/C88H106Cl2N8O28S/c1-7-9-14-27-119-49-18-20-50(21-19-49)127(117,118)93-26-13-11-10-12-25-92-39-54-58(101)37-53-68(75(54)107)52-29-44(15-22-57(52)100)51-36-60(103)69-47-33-63(121-61-23-16-45(30-55(61)89)73(105)71(96-81(110)43(8-2)28-41(3)4)59(102)32-48(35-66(91)104)82(111)94-69)78(64(34-47)122-62-24-17-46(31-56(62)90)74(106)72(97-83(51)112)84(113)95-70(53)85(114)115)125-86-79(77(109)76(108)65(40-99)123-86)124-67-38-88(6)80(42(5)120-67)126-87(116)98-88/h15-24,29-31,33-34,37,41-43,48,51,65,67,69-74,76-77,79-80,86,92-93,99-101,105-109H,7-14,25-28,32,35-36,38-40H2,1-6H3,(H2,91,104)(H,94,111)(H,95,113)(H,96,110)(H,97,112)(H,98,116)(H,114,115)/t42-,43?,48-,51+,65+,67-,69+,70-,71-,72-,73+,74+,76+,77-,79+,80+,86-,88-/m0/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?
(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1826.82 g/mol, XLogP of 7.51, 29 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[[(3aS,4S,6S,7aS)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[6-[(4-pentoxyphenyl)sulfonylamino]hexylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 58108610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).