[(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate

C77H86ClN9O21 — CID 88985687

IUPAC[(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NCC(=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(OC(=O)N[C@@H](C)c5ccccc5)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C77H86ClN9O21/c1-32(2)17-48(79-5)70(97)86-62-64(92)39-12-15-51(33(3)18-39)105-53-26-43-27-54(69(53)108-76-68(96)67(95)66(94)55(31-88)107-76)106-52-16-13-40(25-47(52)78)65(93)63-75(102)85-61(74(101)83-58-41-20-35-19-36(22-41)23-42(58)21-35)46-28-44(104-77(103)81-34(4)37-9-7-6-8-10-37)29-50(90)57(46)45-24-38(11-14-49(45)89)59(72(99)87-63)84-73(100)60(43)82-56(91)30-80-71(62)98/h6-16,18,24-29,32,34-36,41-42,48,55,58-68,76,79,88-90,92-96H,17,19-23,30-31H2,1-5H3,(H,80,98)(H,81,103)(H,82,91)(H,83,101)(H,84,100)(H,85,102)(H,86,97)(H,87,99)/t34-,35?,36?,41?,42?,48+,55+,58?,59-,60+,61-,62+,63-,64+,65+,66+,67-,68+,76?/m0/s1
InChIKeyTVWAJUDBQUPZHJ-WISPFZQMSA-N
MW1509.03 g/mol
LogP4.28
Rot. Bonds13

About [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate

[(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate (PubChem CID 88985687) has the molecular formula C77H86ClN9O21 and a molecular weight of 1509.03 g/mol. Its IUPAC name is [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate
PubChem CID88985687
Molecular FormulaC77H86ClN9O21
Molecular Weight1509.03 g/mol
Exact Mass1507.56
IUPAC Name[(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NCC(=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(OC(=O)N[C@@H](C)c5ccccc5)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C77H86ClN9O21/c1-32(2)17-48(79-5)70(97)86-62-64(92)39-12-15-51(33(3)18-39)105-53-26-43-27-54(69(53)108-76-68(96)67(95)66(94)55(31-88)107-76)106-52-16-13-40(25-47(52)78)65(93)63-75(102)85-61(74(101)83-58-41-20-35-19-36(22-41)23-42(58)21-35)46-28-44(104-77(103)81-34(4)37-9-7-6-8-10-37)29-50(90)57(46)45-24-38(11-14-49(45)89)59(72(99)87-63)84-73(100)60(43)82-56(91)30-80-71(62)98/h6-16,18,24-29,32,34-36,41-42,48,55,58-68,76,79,88-90,92-96H,17,19-23,30-31H2,1-5H3,(H,80,98)(H,81,103)(H,82,91)(H,83,101)(H,84,100)(H,85,102)(H,86,97)(H,87,99)/t34-,35?,36?,41?,42?,48+,55+,58?,59-,60+,61-,62+,63-,64+,65+,66+,67-,68+,76?/m0/s1
InChIKeyTVWAJUDBQUPZHJ-WISPFZQMSA-N
XLogP4.28
TPSA452.82 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.03
LogP ≤ 54.28
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Analyze [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate (CID 88985687) is [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NCC(=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(OC(=O)N[C@@H](C)c5ccccc5)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O.
What is the InChIKey of [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is TVWAJUDBQUPZHJ-WISPFZQMSA-N. The full InChI is InChI=1S/C77H86ClN9O21/c1-32(2)17-48(79-5)70(97)86-62-64(92)39-12-15-51(33(3)18-39)105-53-26-43-27-54(69(53)108-76-68(96)67(95)66(94)55(31-88)107-76)106-52-16-13-40(25-47(52)78)65(93)63-75(102)85-61(74(101)83-58-41-20-35-19-36(22-41)23-42(58)21-35)46-28-44(104-77(103)81-34(4)37-9-7-6-8-10-37)29-50(90)57(46)45-24-38(11-14-49(45)89)59(72(99)87-63)84-73(100)60(43)82-56(91)30-80-71(62)98/h6-16,18,24-29,32,34-36,41-42,48,55,58-68,76,79,88-90,92-96H,17,19-23,30-31H2,1-5H3,(H,80,98)(H,81,103)(H,82,91)(H,83,101)(H,84,100)(H,85,102)(H,86,97)(H,87,99)/t34-,35?,36?,41?,42?,48+,55+,58?,59-,60+,61-,62+,63-,64+,65+,66+,67-,68+,76?/m0/s1.
What are the key properties of [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate?
[(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 1509.03 g/mol, XLogP of 4.28, 13 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,18R,19R,25R,28S,40S)-40-(2-adamantylcarbamoyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 88985687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).