3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide

C65H114N14O20 — CID 132568071

About 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide

3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide (PubChem CID 132568071) has the molecular formula C65H114N14O20 and a molecular weight of 1411.70 g/mol. Its IUPAC name is 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
• PubChem CID: 132568071
• Molecular Formula: C65H114N14O20
• Molecular Weight: 1411.70 g/mol
• Exact Mass: 1410.83
• IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
• SMILES: CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
• InChI: InChI=1S/C65H114N14O20/c1-16-18-19-20-21-22-37-28-42(84)72-43(30(5)6)57(91)76-46(51(85)31(7)8)59(93)68-34(12)55(89)75-47(52(86)32(9)10)60(94)70-38(23-24-41(66)83)64(98)78(15)49(33(11)17-2)62(96)77-48(53(87)54(67)88)61(95)74-45(36(14)81)65(99)79-26-25-40(82)50(79)63(97)71-39(27-29(3)4)56(90)73-44(35(13)80)58(92)69-37/h29-40,43-53,80-82,85-87H,16-28H2,1-15H3,(H2,66,83)(H2,67,88)(H,68,93)(H,69,92)(H,70,94)(H,71,97)(H,72,84)(H,73,90)(H,74,95)(H,75,89)(H,76,91)(H,77,96)/t33-,34-,35+,36+,37+,38-,39+,40+,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-/m0/s1
• InChIKey: RFCMOCFFYSWVFD-AGLWXLBPSA-N
• XLogP: -4.94
• TPSA: 539.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.70
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

The IUPAC name of 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide (CID 132568071) is 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide.

What is the SMILES notation for 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

The canonical SMILES for 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide is CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1.

What is the InChIKey of 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

The InChIKey is RFCMOCFFYSWVFD-AGLWXLBPSA-N. The full InChI is InChI=1S/C65H114N14O20/c1-16-18-19-20-21-22-37-28-42(84)72-43(30(5)6)57(91)76-46(51(85)31(7)8)59(93)68-34(12)55(89)75-47(52(86)32(9)10)60(94)70-38(23-24-41(66)83)64(98)78(15)49(33(11)17-2)62(96)77-48(53(87)54(67)88)61(95)74-45(36(14)81)65(99)79-26-25-40(82)50(79)63(97)71-39(27-29(3)4)56(90)73-44(35(13)80)58(92)69-37/h29-40,43-53,80-82,85-87H,16-28H2,1-15H3,(H2,66,83)(H2,67,88)(H,68,93)(H,69,92)(H,70,94)(H,71,97)(H,72,84)(H,73,90)(H,74,95)(H,75,89)(H,76,91)(H,77,96)/t33-,34-,35+,36+,37+,38-,39+,40+,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-/m0/s1.

What are the key properties of 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide has a molecular weight of 1411.70 g/mol, XLogP of -4.94, 22 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-38-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide is sourced from PubChem (CID 132568071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).