(1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone

C46H82N10O12 — CID 11286113

About (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone

(1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone (PubChem CID 11286113) has the molecular formula C46H82N10O12 and a molecular weight of 967.22 g/mol. Its IUPAC name is (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone.

Molecular Properties

• Compound Name: (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone
• PubChem CID: 11286113
• Molecular Formula: C46H82N10O12
• Molecular Weight: 967.22 g/mol
• Exact Mass: 966.61
• IUPAC Name: (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC1=O
• InChI: InChI=1S/C46H82N10O12/c1-23(2)19-31-39(59)49-21-27-13-15-33(57)37(67-27)45(65)56-36(26(7)8)44(64)52-30(12-10-18-48)42(62)54-32(20-24(3)4)40(60)50-22-28-14-16-34(58)38(68-28)46(66)55-35(25(5)6)43(63)51-29(11-9-17-47)41(61)53-31/h23-38,57-58H,9-22,47-48H2,1-8H3,(H,49,59)(H,50,60)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,66)(H,56,65)/t27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1
• InChIKey: ACDDWZKMCKEAFT-UBMIPHIESA-N
• XLogP: -2.16
• TPSA: 343.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.22
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone?

The IUPAC name of (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone (CID 11286113) is (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone.

What is the SMILES notation for (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone?

The canonical SMILES for (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC1=O.

What is the InChIKey of (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone?

The InChIKey is ACDDWZKMCKEAFT-UBMIPHIESA-N. The full InChI is InChI=1S/C46H82N10O12/c1-23(2)19-31-39(59)49-21-27-13-15-33(57)37(67-27)45(65)56-36(26(7)8)44(64)52-30(12-10-18-48)42(62)54-32(20-24(3)4)40(60)50-22-28-14-16-34(58)38(68-28)46(66)55-35(25(5)6)43(63)51-29(11-9-17-47)41(61)53-31/h23-38,57-58H,9-22,47-48H2,1-8H3,(H,49,59)(H,50,60)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,66)(H,56,65)/t27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1.

What are the key properties of (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone?

(1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone has a molecular weight of 967.22 g/mol, XLogP of -2.16, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone is sourced from PubChem (CID 11286113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).