(2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

C62H91N7O23S — CID 162946973

About (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 162946973) has the molecular formula C62H91N7O23S and a molecular weight of 1334.50 g/mol. Its IUPAC name is (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• PubChem CID: 162946973
• Molecular Formula: C62H91N7O23S
• Molecular Weight: 1334.50 g/mol
• Exact Mass: 1333.59
• IUPAC Name: (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• SMILES: COC[C@H](OC)C(=O)O[C@H](CC[C@@H](C)[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)[C@@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CC[C@H](OC)[C@@H]1C)OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O
• InChI: InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13?,21-20+/t33-,34-,35-,36+,37+,39+,40-,41+,45+,47+,48-,49+,50-,51+,56+,57+/m1/s1
• InChIKey: RUUMJBGFCHHXFD-ZFNZSHCJSA-N
• XLogP: 4.57
• TPSA: 419.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 162946973) is (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is COC[C@H](OC)C(=O)O[C@H](CC[C@@H](C)[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)[C@@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CC[C@H](OC)[C@@H]1C)OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O.

What is the InChIKey of (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The InChIKey is RUUMJBGFCHHXFD-ZFNZSHCJSA-N. The full InChI is InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13?,21-20+/t33-,34-,35-,36+,37+,39+,40-,41+,45+,47+,48-,49+,50-,51+,56+,57+/m1/s1.

What are the key properties of (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

(2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 1334.50 g/mol, XLogP of 4.57, 32 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-3-[[(10S,11S,14R,16R,20R,21S,22S)-20-[(E,2S,3R,6R,7S,8S,9R)-8-acetyloxy-6-[(2S)-2,3-dimethoxypropanoyl]oxy-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethylundec-10-enyl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 162946973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).