(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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

C66H114N6O18 — CID 171349170

About (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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 171349170) has the molecular formula C66H114N6O18 and a molecular weight of 1279.66 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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: 171349170
• Molecular Formula: C66H114N6O18
• Molecular Weight: 1279.66 g/mol
• Exact Mass: 1278.82
• IUPAC Name: (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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: CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C66H114N6O18/c1-19-25-31-37-49-55(73)67(13)44(8)62(80)86-51(39-33-27-21-3)57(75)69(15)46(10)64(82)88-53(41-35-29-23-5)59(77)71(17)48(12)66(84)90-54(42-36-30-24-6)60(78)72(18)47(11)65(83)89-52(40-34-28-22-4)58(76)70(16)45(9)63(81)87-50(38-32-26-20-2)56(74)68(14)43(7)61(79)85-49/h43-54H,19-42H2,1-18H3/t43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+/m1/s1
• InChIKey: OGVFBXYJBMIQID-ICAFVNMOSA-N
• XLogP: 8.03
• TPSA: 279.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.66
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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 171349170) is (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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 CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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 OGVFBXYJBMIQID-ICAFVNMOSA-N. The full InChI is InChI=1S/C66H114N6O18/c1-19-25-31-37-49-55(73)67(13)44(8)62(80)86-51(39-33-27-21-3)57(75)69(15)46(10)64(82)88-53(41-35-29-23-5)59(77)71(17)48(12)66(84)90-54(42-36-30-24-6)60(78)72(18)47(11)65(83)89-52(40-34-28-22-4)58(76)70(16)45(9)63(81)87-50(38-32-26-20-2)56(74)68(14)43(7)61(79)85-49/h43-54H,19-42H2,1-18H3/t43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+/m1/s1.

What are the key properties of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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 1279.66 g/mol, XLogP of 8.03, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S,33R,36S)-3,4,9,10,15,16,21,22,27,28,33,34-dodecamethyl-6,12,18,24,30,36-hexapentyl-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 171349170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).