[[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium

C97H97Cl3N10O23P+ — CID 91186323

About [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium

[[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium (PubChem CID 91186323) has the molecular formula C97H97Cl3N10O23P+ and a molecular weight of 1908.22 g/mol. Its IUPAC name is [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium.

Molecular Properties

• Compound Name: [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium
• PubChem CID: 91186323
• Molecular Formula: C97H97Cl3N10O23P+
• Molecular Weight: 1908.22 g/mol
• Exact Mass: 1905.55
• IUPAC Name: [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium
• SMILES: CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)NC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(=CN[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C97H96Cl3N10O23P/c1-47(2)35-65(102-5)89(120)109-80-82(115)53-28-33-69(63(99)37-53)129-71-39-55-40-72(130-70-34-29-54(38-64(70)100)83(116)81-94(125)108-79(95(126)127)62-41-57(111)42-68(113)76(62)61-36-52(27-32-67(61)112)77(91(122)110-81)107-92(123)78(55)106-90(121)66(43-74(101)114)105-93(80)124)86(71)133-96-87(132-75-44-97(4,88(119)48(3)128-75)103-45-49-21-23-50(24-22-49)51-25-30-56(98)31-26-51)85(118)84(117)73(131-96)46-104-134(58-15-9-6-10-16-58,59-17-11-7-12-18-59)60-19-13-8-14-20-60/h6-34,36-42,46-48,65-66,75,77-85,87-88,96,102-104,115-119H,35,43-45H2,1-5H3,(H11-,101,105,106,107,108,109,110,111,112,113,114,120,121,122,123,124,125,126,127)/p+1/t48?,65-,66-,75?,77?,78?,79+,80+,81-,82+,83+,84?,85?,87?,88?,96?,97?/m0/s1
• InChIKey: GFJDDRGMOSNIAK-BIELAMEJSA-O
• XLogP: 8.24
• TPSA: 508.30 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.22
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium?

The IUPAC name of [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium (CID 91186323) is [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium.

What is the SMILES notation for [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium?

The canonical SMILES for [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium is CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)NC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(=CN[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium?

The InChIKey is GFJDDRGMOSNIAK-BIELAMEJSA-O. The full InChI is InChI=1S/C97H96Cl3N10O23P/c1-47(2)35-65(102-5)89(120)109-80-82(115)53-28-33-69(63(99)37-53)129-71-39-55-40-72(130-70-34-29-54(38-64(70)100)83(116)81-94(125)108-79(95(126)127)62-41-57(111)42-68(113)76(62)61-36-52(27-32-67(61)112)77(91(122)110-81)107-92(123)78(55)106-90(121)66(43-74(101)114)105-93(80)124)86(71)133-96-87(132-75-44-97(4,88(119)48(3)128-75)103-45-49-21-23-50(24-22-49)51-25-30-56(98)31-26-51)85(118)84(117)73(131-96)46-104-134(58-15-9-6-10-16-58,59-17-11-7-12-18-59)60-19-13-8-14-20-60/h6-34,36-42,46-48,65-66,75,77-85,87-88,96,102-104,115-119H,35,43-45H2,1-5H3,(H11-,101,105,106,107,108,109,110,111,112,113,114,120,121,122,123,124,125,126,127)/p+1/t48?,65-,66-,75?,77?,78?,79+,80+,81-,82+,83+,84?,85?,87?,88?,96?,97?/m0/s1.

What are the key properties of [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium?

[[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium has a molecular weight of 1908.22 g/mol, XLogP of 8.24, 21 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[[(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-pentadecaen-48-yl]oxy]-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-ylidene]methylamino]-triphenylphosphanium is sourced from PubChem (CID 91186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).