(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

C85H110ClN11O20 — CID 89086375

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
SMILESCCCCCCCCCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)[C@H]1NC(=O)[C@H]3NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(C)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C85H110ClN11O20/c1-6-7-8-9-10-11-12-13-14-15-16-23-90-38-51-56(98)35-50-63-49-31-43(17-20-52(49)85(112,113)64(51)63)66-79(107)97-70(83(111)95-68(50)81(109)92-65-46-27-41-26-42(29-46)30-47(65)28-41)72(101)45-19-22-58(53(86)32-45)115-60-34-48-33-59(76(60)117-84-75(104)74(103)73(102)61(37-87)116-84)114-57-21-18-44(25-40(57)4)71(100)69(96-77(105)54(89-5)24-39(2)3)82(110)91-55(36-62(88)99)78(106)93-67(48)80(108)94-66/h17-22,25,31-35,39,41-42,46-47,54-55,61,65-75,84,89-90,98,100-104,112-113H,6-16,23-24,26-30,36-38,87H2,1-5H3,(H2,88,99)(H,91,110)(H,92,109)(H,93,106)(H,94,108)(H,95,111)(H,96,105)(H,97,107)/t41?,42?,46?,47?,54-,55-,61+,65?,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,84+/m1/s1
InChIKeyVUUPNMOVVXMDBD-UXULIYFYSA-N
MW1641.32 g/mol
LogP4.83
Rot. Bonds26

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (PubChem CID 89086375) has the molecular formula C85H110ClN11O20 and a molecular weight of 1641.32 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
PubChem CID89086375
Molecular FormulaC85H110ClN11O20
Molecular Weight1641.32 g/mol
Exact Mass1639.76
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
SMILESCCCCCCCCCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)[C@H]1NC(=O)[C@H]3NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(C)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C85H110ClN11O20/c1-6-7-8-9-10-11-12-13-14-15-16-23-90-38-51-56(98)35-50-63-49-31-43(17-20-52(49)85(112,113)64(51)63)66-79(107)97-70(83(111)95-68(50)81(109)92-65-46-27-41-26-42(29-46)30-47(65)28-41)72(101)45-19-22-58(53(86)32-45)115-60-34-48-33-59(76(60)117-84-75(104)74(103)73(102)61(37-87)116-84)114-57-21-18-44(25-40(57)4)71(100)69(96-77(105)54(89-5)24-39(2)3)82(110)91-55(36-62(88)99)78(106)93-67(48)80(108)94-66/h17-22,25,31-35,39,41-42,46-47,54-55,61,65-75,84,89-90,98,100-104,112-113H,6-16,23-24,26-30,36-38,87H2,1-5H3,(H2,88,99)(H,91,110)(H,92,109)(H,93,106)(H,94,108)(H,95,111)(H,96,105)(H,97,107)/t41?,42?,46?,47?,54-,55-,61+,65?,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,84+/m1/s1
InChIKeyVUUPNMOVVXMDBD-UXULIYFYSA-N
XLogP4.83
TPSA495.63 Ų
H-Bond Donors19
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.32
LogP ≤ 54.83
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-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)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (CID 89086375) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is CCCCCCCCCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)[C@H]1NC(=O)[C@H]3NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(C)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?
The InChIKey is VUUPNMOVVXMDBD-UXULIYFYSA-N. The full InChI is InChI=1S/C85H110ClN11O20/c1-6-7-8-9-10-11-12-13-14-15-16-23-90-38-51-56(98)35-50-63-49-31-43(17-20-52(49)85(112,113)64(51)63)66-79(107)97-70(83(111)95-68(50)81(109)92-65-46-27-41-26-42(29-46)30-47(65)28-41)72(101)45-19-22-58(53(86)32-45)115-60-34-48-33-59(76(60)117-84-75(104)74(103)73(102)61(37-87)116-84)114-57-21-18-44(25-40(57)4)71(100)69(96-77(105)54(89-5)24-39(2)3)82(110)91-55(36-62(88)99)78(106)93-67(48)80(108)94-66/h17-22,25,31-35,39,41-42,46-47,54-55,61,65-75,84,89-90,98,100-104,112-113H,6-16,23-24,26-30,36-38,87H2,1-5H3,(H2,88,99)(H,91,110)(H,92,109)(H,93,106)(H,94,108)(H,95,111)(H,96,105)(H,97,107)/t41?,42?,46?,47?,54-,55-,61+,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)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide has a molecular weight of 1641.32 g/mol, XLogP of 4.83, 26 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-49-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-2,18,37,45,45-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(tridecylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8,10,12(49),14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is sourced from PubChem (CID 89086375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).