3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate

C65H100N8O13 — CID 10653909

About 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate

3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate (PubChem CID 10653909) has the molecular formula C65H100N8O13 and a molecular weight of 1201.56 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate
• PubChem CID: 10653909
• Molecular Formula: C65H100N8O13
• Molecular Weight: 1201.56 g/mol
• Exact Mass: 1200.74
• IUPAC Name: 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate
• SMILES: CCCCCC(=O)OCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C65H100N8O13/c1-16-18-21-34-51(74)85-36-27-32-46-59(78)70(13)52(41(5)6)57(76)67-47(37-40(3)4)61(80)72(15)55(65(10,11)84)64(83)86-54(43(9)17-2)63(82)71(14)53(42(7)8)58(77)68-48(38-44-28-22-19-23-29-44)60(79)69(12)50(39-45-30-24-20-25-31-45)62(81)73-35-26-33-49(73)56(75)66-46/h19-20,22-25,28-31,40-43,46-50,52-55,84H,16-18,21,26-27,32-39H2,1-15H3,(H,66,75)(H,67,76)(H,68,77)/t43-,46+,47+,48+,49+,50+,52+,53+,54-,55-/m1/s1
• InChIKey: CHDGHNQOXNQDLU-JIAIJTHUSA-N
• XLogP: 5.23
• TPSA: 261.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate?

The IUPAC name of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate (CID 10653909) is 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate.

What is the SMILES notation for 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate?

The canonical SMILES for 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate is CCCCCC(=O)OCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate?

The InChIKey is CHDGHNQOXNQDLU-JIAIJTHUSA-N. The full InChI is InChI=1S/C65H100N8O13/c1-16-18-21-34-51(74)85-36-27-32-46-59(78)70(13)52(41(5)6)57(76)67-47(37-40(3)4)61(80)72(15)55(65(10,11)84)64(83)86-54(43(9)17-2)63(82)71(14)53(42(7)8)58(77)68-48(38-44-28-22-19-23-29-44)60(79)69(12)50(39-45-30-24-20-25-31-45)62(81)73-35-26-33-49(73)56(75)66-46/h19-20,22-25,28-31,40-43,46-50,52-55,84H,16-18,21,26-27,32-39H2,1-15H3,(H,66,75)(H,67,76)(H,68,77)/t43-,46+,47+,48+,49+,50+,52+,53+,54-,55-/m1/s1.

What are the key properties of 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate?

3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate has a molecular weight of 1201.56 g/mol, XLogP of 5.23, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-24-yl]propyl hexanoate is sourced from PubChem (CID 10653909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).