(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C79H93Cl2N9O25 — CID 71664031

About (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 71664031) has the molecular formula C79H93Cl2N9O25 and a molecular weight of 1639.56 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 71664031
• Molecular Formula: C79H93Cl2N9O25
• Molecular Weight: 1639.56 g/mol
• Exact Mass: 1637.57
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: COc1ccc(CCCCCCCN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1
• InChI: InChI=1S/C79H93Cl2N9O25/c1-34(2)23-47(82)71(101)89-62-64(96)38-15-20-51(45(80)25-38)111-53-27-40-28-54(68(53)115-78-69(67(99)66(98)55(33-91)113-78)114-57-32-79(4,70(100)35(3)110-57)84-22-10-8-6-7-9-11-36-12-17-42(109-5)18-13-36)112-52-21-16-39(26-46(52)81)65(97)63-76(106)88-61(77(107)108)44-29-41(92)30-50(94)58(44)43-24-37(14-19-49(43)93)59(73(103)90-63)87-74(104)60(40)86-72(102)48(31-56(83)95)85-75(62)105/h12-21,24-30,34-35,47-48,55,57,59-67,69-70,78,84,91-94,96-100H,6-11,22-23,31-33,82H2,1-5H3,(H2,83,95)(H,85,105)(H,86,102)(H,87,104)(H,88,106)(H,89,101)(H,90,103)(H,107,108)/t35-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1
• InChIKey: AOVXVHWRRCYVNR-QNLMRVOXSA-N
• XLogP: 3.68
• TPSA: 539.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 71664031) is (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is COc1ccc(CCCCCCCN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is AOVXVHWRRCYVNR-QNLMRVOXSA-N. The full InChI is InChI=1S/C79H93Cl2N9O25/c1-34(2)23-47(82)71(101)89-62-64(96)38-15-20-51(45(80)25-38)111-53-27-40-28-54(68(53)115-78-69(67(99)66(98)55(33-91)113-78)114-57-32-79(4,70(100)35(3)110-57)84-22-10-8-6-7-9-11-36-12-17-42(109-5)18-13-36)112-52-21-16-39(26-46(52)81)65(97)63-76(106)88-61(77(107)108)44-29-41(92)30-50(94)58(44)43-24-37(14-19-49(43)93)59(73(103)90-63)87-74(104)60(40)86-72(102)48(31-56(83)95)85-75(62)105/h12-21,24-30,34-35,47-48,55,57,59-67,69-70,78,84,91-94,96-100H,6-11,22-23,31-33,82H2,1-5H3,(H2,83,95)(H,85,105)(H,86,102)(H,87,104)(H,88,106)(H,89,101)(H,90,103)(H,107,108)/t35-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1639.56 g/mol, XLogP of 3.68, 22 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-[7-(4-methoxyphenyl)heptylamino]-4,6-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 71664031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).