(3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone

C59H85N9O12 — CID 101251086

About (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone

(3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone (PubChem CID 101251086) has the molecular formula C59H85N9O12 and a molecular weight of 1112.38 g/mol. Its IUPAC name is (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone
• PubChem CID: 101251086
• Molecular Formula: C59H85N9O12
• Molecular Weight: 1112.38 g/mol
• Exact Mass: 1111.63
• IUPAC Name: (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CNC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C59H85N9O12/c1-34(2)28-43-56(77)67-46(31-41-22-14-9-15-23-41)59(80)68-27-17-25-47(68)58(79)66-45(30-40-20-12-8-13-21-40)57(78)65-44(29-39-18-10-7-11-19-39)54(75)62-33-49(70)35(3)50(71)37(5)52(73)61-32-48(69)36(4)51(72)38(6)53(74)63-42(24-16-26-60)55(76)64-43/h7-15,18-23,34-38,42-51,69-72H,16-17,24-33,60H2,1-6H3,(H,61,73)(H,62,75)(H,63,74)(H,64,76)(H,65,78)(H,66,79)(H,67,77)/t35-,36-,37-,38-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51-/m0/s1
• InChIKey: NZJYPWOQWCTDTR-QXTCQGOYSA-N
• XLogP: 0.15
• TPSA: 330.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.38
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone?

The IUPAC name of (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone (CID 101251086) is (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone.

What is the SMILES notation for (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone?

The canonical SMILES for (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CNC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone?

The InChIKey is NZJYPWOQWCTDTR-QXTCQGOYSA-N. The full InChI is InChI=1S/C59H85N9O12/c1-34(2)28-43-56(77)67-46(31-41-22-14-9-15-23-41)59(80)68-27-17-25-47(68)58(79)66-45(30-40-20-12-8-13-21-40)57(78)65-44(29-39-18-10-7-11-19-39)54(75)62-33-49(70)35(3)50(71)37(5)52(73)61-32-48(69)36(4)51(72)38(6)53(74)63-42(24-16-26-60)55(76)64-43/h7-15,18-23,34-38,42-51,69-72H,16-17,24-33,60H2,1-6H3,(H,61,73)(H,62,75)(H,63,74)(H,64,76)(H,65,78)(H,66,79)(H,67,77)/t35-,36-,37-,38-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51-/m0/s1.

What are the key properties of (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone?

(3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone has a molecular weight of 1112.38 g/mol, XLogP of 0.15, 11 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,13S,14R,15S,19S,20S,21R,22S,26R,29S,32S)-9-(3-aminopropyl)-3,26,29-tribenzyl-13,15,20,22-tetrahydroxy-12,14,19,21-tetramethyl-6-(2-methylpropyl)-1,4,7,10,17,24,27,30-octazabicyclo[30.3.0]pentatriacontane-2,5,8,11,18,25,28,31-octone is sourced from PubChem (CID 101251086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).