3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide

C66H110N18O17 — CID 175769869

About 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide

3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide (PubChem CID 175769869) has the molecular formula C66H110N18O17 and a molecular weight of 1427.71 g/mol. Its IUPAC name is 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide
• PubChem CID: 175769869
• Molecular Formula: C66H110N18O17
• Molecular Weight: 1427.71 g/mol
• Exact Mass: 1426.83
• IUPAC Name: 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C66H110N18O17/c1-8-34(4)50-64(100)83-30-16-23-46(83)63(99)84-43-20-10-9-17-38(43)31-47(84)59(95)75-41(24-25-48(68)88)54(90)73-39(18-11-12-26-67)56(92)80-52(37(7)87)65(101)82-29-15-22-45(82)62(98)81-28-14-21-44(81)58(94)74-40(19-13-27-71-66(69)70)55(91)77-49(33(2)3)60(96)79-51(36(6)86)61(97)72-35(5)53(89)76-42(32-85)57(93)78-50/h33-47,49-52,85-87H,8-32,67H2,1-7H3,(H2,68,88)(H,72,97)(H,73,90)(H,74,94)(H,75,95)(H,76,89)(H,77,91)(H,78,93)(H,79,96)(H,80,92)(H4,69,70,71)/t34-,35-,36+,37+,38?,39-,40-,41-,42-,43?,44+,45+,46-,47-,49-,50-,51-,52-/m0/s1
• InChIKey: UTOGIVHTQYTSES-CAZRMDAGSA-N
• XLogP: -5.58
• TPSA: 537.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.71
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide?

The IUPAC name of 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide (CID 175769869) is 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide.

What is the SMILES notation for 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide?

The canonical SMILES for 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide?

The InChIKey is UTOGIVHTQYTSES-CAZRMDAGSA-N. The full InChI is InChI=1S/C66H110N18O17/c1-8-34(4)50-64(100)83-30-16-23-46(83)63(99)84-43-20-10-9-17-38(43)31-47(84)59(95)75-41(24-25-48(68)88)54(90)73-39(18-11-12-26-67)56(92)80-52(37(7)87)65(101)82-29-15-22-45(82)62(98)81-28-14-21-44(81)58(94)74-40(19-13-27-71-66(69)70)55(91)77-49(33(2)3)60(96)79-51(36(6)86)61(97)72-35(5)53(89)76-42(32-85)57(93)78-50/h33-47,49-52,85-87H,8-32,67H2,1-7H3,(H2,68,88)(H,72,97)(H,73,90)(H,74,94)(H,75,95)(H,76,89)(H,77,91)(H,78,93)(H,79,96)(H,80,92)(H4,69,70,71)/t34-,35-,36+,37+,38?,39-,40-,41-,42-,43?,44+,45+,46-,47-,49-,50-,51-,52-/m0/s1.

What are the key properties of 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide?

3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide has a molecular weight of 1427.71 g/mol, XLogP of -5.58, 17 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide is sourced from PubChem (CID 175769869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).