(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C85H104ClN13O23 — CID 88985746

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCN(C)C)c(OCCN(C)C)c2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C85H104ClN13O23/c1-37(2)21-52(88-4)77(109)96-69-71(104)42-10-14-56(38(3)22-42)119-60-30-46-31-61(76(60)122-84-75(108)74(107)73(106)62(36-87)121-84)120-57-15-11-43(29-51(57)86)72(105)70-83(115)95-68(81(113)92-65-44-24-39-23-40(26-44)27-45(65)25-39)50-33-48(100)34-55(102)64(50)49-28-41(9-13-54(49)101)66(79(111)97-70)94-80(112)67(46)93-78(110)53(90-82(69)114)35-63(103)91-85(116)89-47-12-16-58(117-19-17-98(5)6)59(32-47)118-20-18-99(7)8/h9-16,22,28-34,37,39-40,44-45,52-53,62,65-75,84,88,100-102,104-108H,17-21,23-27,35-36,87H2,1-8H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H2,89,91,103,116)/t39?,40?,44?,45?,52-,53+,62-,65?,66-,67-,68+,69-,70+,71-,72-,73-,74+,75-,84+/m1/s1
InChIKeyLIRRSHXPAQBCML-PXXSMFBLSA-N
MW1711.29 g/mol
LogP3.09
Rot. Bonds21

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 88985746) has the molecular formula C85H104ClN13O23 and a molecular weight of 1711.29 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
PubChem CID88985746
Molecular FormulaC85H104ClN13O23
Molecular Weight1711.29 g/mol
Exact Mass1709.71
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCN(C)C)c(OCCN(C)C)c2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C85H104ClN13O23/c1-37(2)21-52(88-4)77(109)96-69-71(104)42-10-14-56(38(3)22-42)119-60-30-46-31-61(76(60)122-84-75(108)74(107)73(106)62(36-87)121-84)120-57-15-11-43(29-51(57)86)72(105)70-83(115)95-68(81(113)92-65-44-24-39-23-40(26-44)27-45(65)25-39)50-33-48(100)34-55(102)64(50)49-28-41(9-13-54(49)101)66(79(111)97-70)94-80(112)67(46)93-78(110)53(90-82(69)114)35-63(103)91-85(116)89-47-12-16-58(117-19-17-98(5)6)59(32-47)118-20-18-99(7)8/h9-16,22,28-34,37,39-40,44-45,52-53,62,65-75,84,88,100-102,104-108H,17-21,23-27,35-36,87H2,1-8H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H2,89,91,103,116)/t39?,40?,44?,45?,52-,53+,62-,65?,66-,67-,68+,69-,70+,71-,72-,73-,74+,75-,84+/m1/s1
InChIKeyLIRRSHXPAQBCML-PXXSMFBLSA-N
XLogP3.09
TPSA523.65 Ų
H-Bond Donors19
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001711.29
LogP ≤ 53.09
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1027

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 88985746) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)Nc2ccc(OCCN(C)C)c(OCCN(C)C)c2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
The InChIKey is LIRRSHXPAQBCML-PXXSMFBLSA-N. The full InChI is InChI=1S/C85H104ClN13O23/c1-37(2)21-52(88-4)77(109)96-69-71(104)42-10-14-56(38(3)22-42)119-60-30-46-31-61(76(60)122-84-75(108)74(107)73(106)62(36-87)121-84)120-57-15-11-43(29-51(57)86)72(105)70-83(115)95-68(81(113)92-65-44-24-39-23-40(26-44)27-45(65)25-39)50-33-48(100)34-55(102)64(50)49-28-41(9-13-54(49)101)66(79(111)97-70)94-80(112)67(46)93-78(110)53(90-82(69)114)35-63(103)91-85(116)89-47-12-16-58(117-19-17-98(5)6)59(32-47)118-20-18-99(7)8/h9-16,22,28-34,37,39-40,44-45,52-53,62,65-75,84,88,100-102,104-108H,17-21,23-27,35-36,87H2,1-8H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H2,89,91,103,116)/t39?,40?,44?,45?,52-,53+,62-,65?,66-,67-,68+,69-,70+,71-,72-,73-,74+,75-,84+/m1/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1711.29 g/mol, XLogP of 3.09, 21 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 88985746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).