[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate (PubChem CID 58108763) has the molecular formula C76H92Cl2N8O22 and a molecular weight of 1540.51 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate.

Molecular Properties

Compound Name	[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate
PubChem CID	58108763
Molecular Formula	C76H92Cl2N8O22
Molecular Weight	1540.51 g/mol
Exact Mass	1538.57
IUPAC Name	[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate
SMILES	CCCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)N1CCN(C)CC1)NC(=O)[C@H]1NC(=O)[C@H](CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c4ccc(c(Cl)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
InChI	InChI=1S/C76H92Cl2N8O22/c1-6-8-9-10-11-12-19-80-76(103)104-43-32-46-59(50(89)33-43)45-25-38(13-16-49(45)88)44-34-52(91)60-41-29-55(105-53-17-14-39(26-47(53)77)64(93)62(83-70(98)37(7-2)24-36(3)4)51(90)28-42(31-58(79)92)71(99)81-60)69(108-75-68(97)67(96)66(95)57(35-87)107-75)56(30-41)106-54-18-15-40(27-48(54)78)65(94)63(84-72(44)100)73(101)82-61(46)74(102)86-22-20-85(5)21-23-86/h13-18,25-27,29-30,32-33,36-37,42,44,57,60-68,75,87-89,93-97H,6-12,19-24,28,31,34-35H2,1-5H3,(H2,79,92)(H,80,103)(H,81,99)(H,82,101)(H,83,98)(H,84,100)/t37-,42+,44-,57-,60-,61+,62+,63+,64-,65-,66-,67+,68-,75+/m1/s1
InChIKey	ACKTVTOISQUBGX-UWZFWWAKSA-N
XLogP	5.72
TPSA	454.27 Å²
H-Bond Donors	14
H-Bond Acceptors	23
Rotatable Bonds	19
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1540.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

The IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate (CID 58108763) is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate.

What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate is CCCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)N1CCN(C)CC1)NC(=O)[C@H]1NC(=O)[C@H](CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c4ccc(c(Cl)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)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

The InChIKey is ACKTVTOISQUBGX-UWZFWWAKSA-N. The full InChI is InChI=1S/C76H92Cl2N8O22/c1-6-8-9-10-11-12-19-80-76(103)104-43-32-46-59(50(89)33-43)45-25-38(13-16-49(45)88)44-34-52(91)60-41-29-55(105-53-17-14-39(26-47(53)77)64(93)62(83-70(98)37(7-2)24-36(3)4)51(90)28-42(31-58(79)92)71(99)81-60)69(108-75-68(97)67(96)66(95)57(35-87)107-75)56(30-41)106-54-18-15-40(27-48(54)78)65(94)63(84-72(44)100)73(101)82-61(46)74(102)86-22-20-85(5)21-23-86/h13-18,25-27,29-30,32-33,36-37,42,44,57,60-68,75,87-89,93-97H,6-12,19-24,28,31,34-35H2,1-5H3,(H2,79,92)(H,80,103)(H,81,99)(H,82,101)(H,83,98)(H,84,100)/t37-,42+,44-,57-,60-,61+,62+,63+,64-,65-,66-,67+,68-,75+/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

Where does this data come from?

All data for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35-tetrahydroxy-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-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate is sourced from PubChem (CID 58108763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).