(3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

C63H84N6O18 — CID 11804422

About (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

(3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (PubChem CID 11804422) has the molecular formula C63H84N6O18 and a molecular weight of 1213.39 g/mol. Its IUPAC name is (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

Molecular Properties

• Compound Name: (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• PubChem CID: 11804422
• Molecular Formula: C63H84N6O18
• Molecular Weight: 1213.39 g/mol
• Exact Mass: 1212.58
• IUPAC Name: (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](c2ccccc2)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](c2ccccc2)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](c2ccccc2)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC1=O
• InChI: InChI=1S/C63H84N6O18/c1-31(2)43-58(76)82-37(13)52(70)64-47(35(9)10)62(80)86-50(41-27-21-17-22-28-41)56(74)68-45(33(5)6)60(78)84-39(15)54(72)66-48(36(11)12)63(81)87-51(42-29-23-18-24-30-42)57(75)69-44(32(3)4)59(77)83-38(14)53(71)65-46(34(7)8)61(79)85-49(55(73)67-43)40-25-19-16-20-26-40/h16-39,43-51H,1-15H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)/t37-,38-,39-,43-,44-,45-,46+,47+,48+,49+,50+,51+/m0/s1
• InChIKey: DAWLNNGXILXDCD-KNJZCIBKSA-N
• XLogP: 4.49
• TPSA: 332.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.39
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

The IUPAC name of (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (CID 11804422) is (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

What is the SMILES notation for (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

The canonical SMILES for (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is CC(C)[C@@H]1NC(=O)[C@@H](c2ccccc2)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](c2ccccc2)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](c2ccccc2)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC1=O.

What is the InChIKey of (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

The InChIKey is DAWLNNGXILXDCD-KNJZCIBKSA-N. The full InChI is InChI=1S/C63H84N6O18/c1-31(2)43-58(76)82-37(13)52(70)64-47(35(9)10)62(80)86-50(41-27-21-17-22-28-41)56(74)68-45(33(5)6)60(78)84-39(15)54(72)66-48(36(11)12)63(81)87-51(42-29-23-18-24-30-42)57(75)69-44(32(3)4)59(77)83-38(14)53(71)65-46(34(7)8)61(79)85-49(55(73)67-43)40-25-19-16-20-26-40/h16-39,43-51H,1-15H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)/t37-,38-,39-,43-,44-,45-,46+,47+,48+,49+,50+,51+/m0/s1.

What are the key properties of (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

(3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone has a molecular weight of 1213.39 g/mol, XLogP of 4.49, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12R,15R,18S,21S,24R,27R,30S,33S,36R)-6,18,30-trimethyl-12,24,36-triphenyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is sourced from PubChem (CID 11804422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).