(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C76H122N14O21S — CID 122432756

About (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 122432756) has the molecular formula C76H122N14O21S and a molecular weight of 1599.96 g/mol. Its IUPAC name is (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 122432756
• Molecular Formula: C76H122N14O21S
• Molecular Weight: 1599.96 g/mol
• Exact Mass: 1598.86
• IUPAC Name: (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](OCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C76H122N14O21S/c1-8-43(4)35-44(5)18-14-11-9-10-12-17-21-59(98)82-54-38-58(97)74(111-32-29-77)88-73(108)63-57(96)27-31-89(63)76(110)61(86-72(107)62(65(100)64(99)47-22-24-48(93)25-23-47)87-71(106)55-37-49(94)40-90(55)75(109)60(45(6)92)85-70(54)105)56(95)26-30-79-66(101)50(78)39-80-67(102)53(36-46-19-15-13-16-20-46)84-69(104)52(34-42(2)3)83-68(103)51(81-41-91)28-33-112-7/h13,15-16,19-20,22-25,41-45,49-58,60-65,74,92-97,99-100H,8-12,14,17-18,21,26-40,77-78H2,1-7H3,(H,79,101)(H,80,102)(H,81,91)(H,82,98)(H,83,103)(H,84,104)(H,85,105)(H,86,107)(H,87,106)(H,88,108)/t43-,44+,45+,49+,50-,51-,52-,53-,54-,55-,56+,57-,58+,60-,61-,62-,63-,64-,65-,74+/m0/s1
• InChIKey: YYFZZXUHVVVVOI-KFGBHEOQSA-N
• XLogP: -3.16
• TPSA: 554.73 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.96
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 122432756) is (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

What is the SMILES notation for (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](OCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is YYFZZXUHVVVVOI-KFGBHEOQSA-N. The full InChI is InChI=1S/C76H122N14O21S/c1-8-43(4)35-44(5)18-14-11-9-10-12-17-21-59(98)82-54-38-58(97)74(111-32-29-77)88-73(108)63-57(96)27-31-89(63)76(110)61(86-72(107)62(65(100)64(99)47-22-24-48(93)25-23-47)87-71(106)55-37-49(94)40-90(55)75(109)60(45(6)92)85-70(54)105)56(95)26-30-79-66(101)50(78)39-80-67(102)53(36-46-19-15-13-16-20-46)84-69(104)52(34-42(2)3)83-68(103)51(81-41-91)28-33-112-7/h13,15-16,19-20,22-25,41-45,49-58,60-65,74,92-97,99-100H,8-12,14,17-18,21,26-40,77-78H2,1-7H3,(H,79,101)(H,80,102)(H,81,91)(H,82,98)(H,83,103)(H,84,104)(H,85,105)(H,86,107)(H,87,106)(H,88,108)/t43-,44+,45+,49+,50-,51-,52-,53-,54-,55-,56+,57-,58+,60-,61-,62-,63-,64-,65-,74+/m0/s1.

What are the key properties of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1599.96 g/mol, XLogP of -3.16, 41 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 122432756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).