(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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

C66H108N6O18 — CID 122177539

IUPAC(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC1=O
InChIInChI=1S/C66H108N6O18/c1-34(2)49-61(79)85-40(13)55(73)67-53(38(9)10)65(83)89-47(32-44-27-21-17-22-28-44)59(77)71-51(36(5)6)63(81)87-42(15)57(75)69-54(39(11)12)66(84)90-48(33-45-29-23-18-24-30-45)60(78)72-50(35(3)4)62(80)86-41(14)56(74)68-52(37(7)8)64(82)88-46(58(76)70-49)31-43-25-19-16-20-26-43/h34-54H,16-33H2,1-15H3,(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52-,53-,54-/m0/s1
InChIKeyVVZHQROWAVXIJY-MRIAIKLESA-N
MW1273.61 g/mol
LogP6.29
Rot. Bonds12

About (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 122177539) has the molecular formula C66H108N6O18 and a molecular weight of 1273.61 g/mol. Its IUPAC name is (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 CID122177539
Molecular FormulaC66H108N6O18
Molecular Weight1273.61 g/mol
Exact Mass1272.77
IUPAC Name(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC1=O
InChIInChI=1S/C66H108N6O18/c1-34(2)49-61(79)85-40(13)55(73)67-53(38(9)10)65(83)89-47(32-44-27-21-17-22-28-44)59(77)71-51(36(5)6)63(81)87-42(15)57(75)69-54(39(11)12)66(84)90-48(33-45-29-23-18-24-30-45)60(78)72-50(35(3)4)62(80)86-41(14)56(74)68-52(37(7)8)64(82)88-46(58(76)70-49)31-43-25-19-16-20-26-43/h34-54H,16-33H2,1-15H3,(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52-,53-,54-/m0/s1
InChIKeyVVZHQROWAVXIJY-MRIAIKLESA-N
XLogP6.29
TPSA332.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.61
LogP ≤ 56.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 122177539) is (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC1=O.
What is the InChIKey of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 VVZHQROWAVXIJY-MRIAIKLESA-N. The full InChI is InChI=1S/C66H108N6O18/c1-34(2)49-61(79)85-40(13)55(73)67-53(38(9)10)65(83)89-47(32-44-27-21-17-22-28-44)59(77)71-51(36(5)6)63(81)87-42(15)57(75)69-54(39(11)12)66(84)90-48(33-45-29-23-18-24-30-45)60(78)72-50(35(3)4)62(80)86-41(14)56(74)68-52(37(7)8)64(82)88-46(58(76)70-49)31-43-25-19-16-20-26-43/h34-54H,16-33H2,1-15H3,(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52-,53-,54-/m0/s1.
What are the key properties of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 1273.61 g/mol, XLogP of 6.29, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris(cyclohexylmethyl)-12,24,36-trimethyl-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 122177539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).