(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C65H76Cl2N10O20 — CID 177456801

About (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 177456801) has the molecular formula C65H76Cl2N10O20 and a molecular weight of 1388.28 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 177456801
• Molecular Formula: C65H76Cl2N10O20
• Molecular Weight: 1388.28 g/mol
• Exact Mass: 1386.46
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• SMILES: CCCCCCN[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)NC(C(N)=O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C65H76Cl2N10O20/c1-5-6-7-8-15-71-52-56(86)55(85)44(25-78)96-65(52)97-57-42-20-30-21-43(57)95-41-14-11-29(19-35(41)67)54(84)51-64(93)75-49(58(69)87)33-22-31(79)23-39(81)46(33)32-17-27(9-12-38(32)80)47(61(90)77-51)74-62(91)48(30)73-60(89)37(24-45(68)82)72-63(92)50(76-59(88)36(70-4)16-26(2)3)53(83)28-10-13-40(94-42)34(66)18-28/h9-14,17-23,26,36-37,44,47-56,65,70-71,78-81,83-86H,5-8,15-16,24-25H2,1-4H3,(H2,68,82)(H2,69,87)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)/t36-,37+,44-,47-,48-,49?,50-,51+,52-,53-,54-,55-,56-,65+/m1/s1
• InChIKey: FOZDAFBFOOPKTM-XQKYHMJWSA-N
• XLogP: 1.45
• TPSA: 483.60 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.28
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 177456801) is (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CCCCCCN[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)NC(C(N)=O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is FOZDAFBFOOPKTM-XQKYHMJWSA-N. The full InChI is InChI=1S/C65H76Cl2N10O20/c1-5-6-7-8-15-71-52-56(86)55(85)44(25-78)96-65(52)97-57-42-20-30-21-43(57)95-41-14-11-29(19-35(41)67)54(84)51-64(93)75-49(58(69)87)33-22-31(79)23-39(81)46(33)32-17-27(9-12-38(32)80)47(61(90)77-51)74-62(91)48(30)73-60(89)37(24-45(68)82)72-63(92)50(76-59(88)36(70-4)16-26(2)3)53(83)28-10-13-40(94-42)34(66)18-28/h9-14,17-23,26,36-37,44,47-56,65,70-71,78-81,83-86H,5-8,15-16,24-25H2,1-4H3,(H2,68,82)(H2,69,87)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)/t36-,37+,44-,47-,48-,49?,50-,51+,52-,53-,54-,55-,56-,65+/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1388.28 g/mol, XLogP of 1.45, 17 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3-(hexylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 177456801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).