[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate

C72H88ClN11O22 — CID 88985777

IUPAC[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)N1CCN(C)CC1)NC(=O)[C@H]1NC(=O)[C@H](NC(=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](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1
InChIInChI=1S/C72H88ClN11O22/c1-7-8-9-10-17-76-72(101)102-38-28-40-52(45(87)29-38)39-24-34(11-14-44(39)86)53-66(96)82-57(69(99)80-55(40)70(100)84-20-18-83(6)19-21-84)59(90)36-13-16-47(41(73)25-36)104-49-27-37-26-48(63(49)106-71-62(93)61(92)60(91)50(31-85)105-71)103-46-15-12-35(23-33(46)4)58(89)56(81-64(94)42(75-5)22-32(2)3)68(98)77-43(30-51(74)88)65(95)78-54(37)67(97)79-53/h11-16,23-29,32,42-43,50,53-62,71,75,85-87,89-93H,7-10,17-22,30-31H2,1-6H3,(H2,74,88)(H,76,101)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)/t42-,43+,50-,53-,54-,55+,56-,57+,58-,59-,60-,61+,62-,71+/m1/s1
InChIKeyXNLTZQBCISEDTH-LHJHSQQDSA-N
MW1495.00 g/mol
LogP1.18
Rot. Bonds17

About [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate (PubChem CID 88985777) has the molecular formula C72H88ClN11O22 and a molecular weight of 1495.00 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate.

Molecular Properties

Compound Name[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate
PubChem CID88985777
Molecular FormulaC72H88ClN11O22
Molecular Weight1495.00 g/mol
Exact Mass1493.58
IUPAC Name[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)N1CCN(C)CC1)NC(=O)[C@H]1NC(=O)[C@H](NC(=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](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1
InChIInChI=1S/C72H88ClN11O22/c1-7-8-9-10-17-76-72(101)102-38-28-40-52(45(87)29-38)39-24-34(11-14-44(39)86)53-66(96)82-57(69(99)80-55(40)70(100)84-20-18-83(6)19-21-84)59(90)36-13-16-47(41(73)25-36)104-49-27-37-26-48(63(49)106-71-62(93)61(92)60(91)50(31-85)105-71)103-46-15-12-35(23-33(46)4)58(89)56(81-64(94)42(75-5)22-32(2)3)68(98)77-43(30-51(74)88)65(95)78-54(37)67(97)79-53/h11-16,23-29,32,42-43,50,53-62,71,75,85-87,89-93H,7-10,17-22,30-31H2,1-6H3,(H2,74,88)(H,76,101)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)/t42-,43+,50-,53-,54-,55+,56-,57+,58-,59-,60-,61+,62-,71+/m1/s1
InChIKeyXNLTZQBCISEDTH-LHJHSQQDSA-N
XLogP1.18
TPSA490.36 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.00
LogP ≤ 51.18
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate?
The IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate (CID 88985777) is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate.
What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate?
The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate is CCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)N1CCN(C)CC1)NC(=O)[C@H]1NC(=O)[C@H](NC(=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](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1.
What is the InChIKey of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate?
The InChIKey is XNLTZQBCISEDTH-LHJHSQQDSA-N. The full InChI is InChI=1S/C72H88ClN11O22/c1-7-8-9-10-17-76-72(101)102-38-28-40-52(45(87)29-38)39-24-34(11-14-44(39)86)53-66(96)82-57(69(99)80-55(40)70(100)84-20-18-83(6)19-21-84)59(90)36-13-16-47(41(73)25-36)104-49-27-37-26-48(63(49)106-71-62(93)61(92)60(91)50(31-85)105-71)103-46-15-12-35(23-33(46)4)58(89)56(81-64(94)42(75-5)22-32(2)3)68(98)77-43(30-51(74)88)65(95)78-54(37)67(97)79-53/h11-16,23-29,32,42-43,50,53-62,71,75,85-87,89-93H,7-10,17-22,30-31H2,1-6H3,(H2,74,88)(H,76,101)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)/t42-,43+,50-,53-,54-,55+,56-,57+,58-,59-,60-,61+,62-,71+/m1/s1.
What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate?
[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate has a molecular weight of 1495.00 g/mol, XLogP of 1.18, 17 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32,35-tetrahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-(4-methylpiperazine-1-carbonyl)-20,23,26,42,44-pentaoxo-48-[(2S,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-hexylcarbamate is sourced from PubChem (CID 88985777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).