(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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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

C93H121ClN14O23 — CID 88985739

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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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
SMILESCCCNCCCc1c(OCCNCCC)cc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1OCCNCCC
InChIInChI=1S/C93H121ClN14O23/c1-8-19-97-22-11-12-56-66(126-25-23-98-20-9-2)38-54(39-67(56)127-26-24-99-21-10-3)100-93(125)102-71(112)42-61-86(119)104-75-53-36-68(128-64-17-14-49(28-45(64)6)79(113)77(90(123)101-61)107-85(118)60(96-7)27-44(4)5)84(131-92-83(117)82(116)81(115)70(43-95)130-92)69(37-53)129-65-18-15-50(35-59(65)94)80(114)78-91(124)106-76(89(122)103-73-51-30-46-29-47(32-51)33-52(73)31-46)58-40-55(109)41-63(111)72(58)57-34-48(13-16-62(57)110)74(87(120)108-78)105-88(75)121/h13-18,28,34-41,44,46-47,51-52,60-61,70,73-83,92,96-99,109-111,113-117H,8-12,19-27,29-33,42-43,95H2,1-7H3,(H,101,123)(H,103,122)(H,104,119)(H,105,121)(H,106,124)(H,107,118)(H,108,120)(H2,100,102,112,125)/t46?,47?,51?,52?,60-,61+,70-,73?,74-,75-,76+,77-,78+,79-,80-,81-,82+,83-,92+/m1/s1
InChIKeyVCUQEXUBAOLTDK-VUIJABAZSA-N
MW1838.52 g/mol
LogP4.90
Rot. Bonds31

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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 88985739) has the molecular formula C93H121ClN14O23 and a molecular weight of 1838.52 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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 CID88985739
Molecular FormulaC93H121ClN14O23
Molecular Weight1838.52 g/mol
Exact Mass1836.84
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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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
SMILESCCCNCCCc1c(OCCNCCC)cc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1OCCNCCC
InChIInChI=1S/C93H121ClN14O23/c1-8-19-97-22-11-12-56-66(126-25-23-98-20-9-2)38-54(39-67(56)127-26-24-99-21-10-3)100-93(125)102-71(112)42-61-86(119)104-75-53-36-68(128-64-17-14-49(28-45(64)6)79(113)77(90(123)101-61)107-85(118)60(96-7)27-44(4)5)84(131-92-83(117)82(116)81(115)70(43-95)130-92)69(37-53)129-65-18-15-50(35-59(65)94)80(114)78-91(124)106-76(89(122)103-73-51-30-46-29-47(32-51)33-52(73)31-46)58-40-55(109)41-63(111)72(58)57-34-48(13-16-62(57)110)74(87(120)108-78)105-88(75)121/h13-18,28,34-41,44,46-47,51-52,60-61,70,73-83,92,96-99,109-111,113-117H,8-12,19-27,29-33,42-43,95H2,1-7H3,(H,101,123)(H,103,122)(H,104,119)(H,105,121)(H,106,124)(H,107,118)(H,108,120)(H2,100,102,112,125)/t46?,47?,51?,52?,60-,61+,70-,73?,74-,75-,76+,77-,78+,79-,80-,81-,82+,83-,92+/m1/s1
InChIKeyVCUQEXUBAOLTDK-VUIJABAZSA-N
XLogP4.90
TPSA553.26 Ų
H-Bond Donors22
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.52
LogP ≤ 54.90
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 88985739) 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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 CCCNCCCc1c(OCCNCCC)cc(NC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1OCCNCCC.
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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 VCUQEXUBAOLTDK-VUIJABAZSA-N. The full InChI is InChI=1S/C93H121ClN14O23/c1-8-19-97-22-11-12-56-66(126-25-23-98-20-9-2)38-54(39-67(56)127-26-24-99-21-10-3)100-93(125)102-71(112)42-61-86(119)104-75-53-36-68(128-64-17-14-49(28-45(64)6)79(113)77(90(123)101-61)107-85(118)60(96-7)27-44(4)5)84(131-92-83(117)82(116)81(115)70(43-95)130-92)69(37-53)129-65-18-15-50(35-59(65)94)80(114)78-91(124)106-76(89(122)103-73-51-30-46-29-47(32-51)33-52(73)31-46)58-40-55(109)41-63(111)72(58)57-34-48(13-16-62(57)110)74(87(120)108-78)105-88(75)121/h13-18,28,34-41,44,46-47,51-52,60-61,70,73-83,92,96-99,109-111,113-117H,8-12,19-27,29-33,42-43,95H2,1-7H3,(H,101,123)(H,103,122)(H,104,119)(H,105,121)(H,106,124)(H,107,118)(H,108,120)(H2,100,102,112,125)/t46?,47?,51?,52?,60-,61+,70-,73?,74-,75-,76+,77-,78+,79-,80-,81-,82+,83-,92+/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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 1838.52 g/mol, XLogP of 4.90, 31 rotatable bonds, 22 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)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(propylamino)ethoxy]-4-[3-(propylamino)propyl]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 88985739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).