(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

C73H86ClN11O18 — CID 59450597

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
SMILESC=C(NC)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](OC2CC(C)(N)C(O)C(C)O2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O
InChIInChI=1S/C73H86ClN11O18/c1-30(2)16-46(77-7)66(93)84-60-62(90)37-11-15-50(45(74)23-37)102-52-25-40-24-51(63(52)91)101-42-12-8-35(9-13-42)64(103-54-29-73(5,75)65(92)31(3)100-54)61-72(99)83-59(70(97)80-56-38-18-33-17-34(20-38)21-39(56)19-33)44-26-41(86)27-49(88)55(44)43-22-36(10-14-48(43)87)57(68(95)85-61)82-69(96)58(40)81-67(94)47(79-71(60)98)28-53(89)78-32(4)76-6/h8-15,22-27,30-31,33-34,38-39,46-47,54,56-62,64-65,76-77,86-88,90-92H,4,16-21,28-29,75H2,1-3,5-7H3,(H,78,89)(H,79,98)(H,80,97)(H,81,94)(H,82,96)(H,83,99)(H,84,93)(H,85,95)/t31?,33?,34?,38?,39?,46-,47+,54?,56?,57-,58-,59+,60-,61+,62-,64-,65?,73?/m1/s1
InChIKeyGGIMOZWKPRBXHF-KACVEREMSA-N
MW1441.00 g/mol
LogP4.16
Rot. Bonds13

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide (PubChem CID 59450597) has the molecular formula C73H86ClN11O18 and a molecular weight of 1441.00 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
PubChem CID59450597
Molecular FormulaC73H86ClN11O18
Molecular Weight1441.00 g/mol
Exact Mass1439.58
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
SMILESC=C(NC)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](OC2CC(C)(N)C(O)C(C)O2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O
InChIInChI=1S/C73H86ClN11O18/c1-30(2)16-46(77-7)66(93)84-60-62(90)37-11-15-50(45(74)23-37)102-52-25-40-24-51(63(52)91)101-42-12-8-35(9-13-42)64(103-54-29-73(5,75)65(92)31(3)100-54)61-72(99)83-59(70(97)80-56-38-18-33-17-34(20-38)21-39(56)19-33)44-26-41(86)27-49(88)55(44)43-22-36(10-14-48(43)87)57(68(95)85-61)82-69(96)58(40)81-67(94)47(79-71(60)98)28-53(89)78-32(4)76-6/h8-15,22-27,30-31,33-34,38-39,46-47,54,56-62,64-65,76-77,86-88,90-92H,4,16-21,28-29,75H2,1-3,5-7H3,(H,78,89)(H,79,98)(H,80,97)(H,81,94)(H,82,96)(H,83,99)(H,84,93)(H,85,95)/t31?,33?,34?,38?,39?,46-,47+,54?,56?,57-,58-,59+,60-,61+,62-,64-,65?,73?/m1/s1
InChIKeyGGIMOZWKPRBXHF-KACVEREMSA-N
XLogP4.16
TPSA441.18 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.00
LogP ≤ 54.16
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-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)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide (CID 59450597) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide is C=C(NC)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](OC2CC(C)(N)C(O)C(C)O2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?
The InChIKey is GGIMOZWKPRBXHF-KACVEREMSA-N. The full InChI is InChI=1S/C73H86ClN11O18/c1-30(2)16-46(77-7)66(93)84-60-62(90)37-11-15-50(45(74)23-37)102-52-25-40-24-51(63(52)91)101-42-12-8-35(9-13-42)64(103-54-29-73(5,75)65(92)31(3)100-54)61-72(99)83-59(70(97)80-56-38-18-33-17-34(20-38)21-39(56)19-33)44-26-41(86)27-49(88)55(44)43-22-36(10-14-48(43)87)57(68(95)85-61)82-69(96)58(40)81-67(94)47(79-71(60)98)28-53(89)78-32(4)76-6/h8-15,22-27,30-31,33-34,38-39,46-47,54,56-62,64-65,76-77,86-88,90-92H,4,16-21,28-29,75H2,1-3,5-7H3,(H,78,89)(H,79,98)(H,80,97)(H,81,94)(H,82,96)(H,83,99)(H,84,93)(H,85,95)/t31?,33?,34?,38?,39?,46-,47+,54?,56?,57-,58-,59+,60-,61+,62-,64-,65?,73?/m1/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide has a molecular weight of 1441.00 g/mol, XLogP of 4.16, 13 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-22-[2-[1-(methylamino)ethenylamino]-2-oxoethyl]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide is sourced from PubChem (CID 59450597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).