(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C61H107F2N11O12 — CID 147008798

IUPAC(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@H]1NC(=O)[C@@H]([C@@H]2OCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(F)F)N(C)C1=O
InChIInChI=1S/C61H107F2N11O12/c1-24-40-56(80)74(23)48(50(62)63)61(85)69(18)42(28-32(4)5)53(77)67-45(35(10)11)59(83)68(17)41(27-31(2)3)52(76)64-38(15)51(75)65-39(16)55(79)70(19)43(29-33(6)7)57(81)71(20)44(30-34(8)9)58(82)72(21)46(36(12)13)60(84)73(22)47(54(78)66-40)49-37(14)25-26-86-49/h31-50H,24-30H2,1-23H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t37-,38-,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyATMDORDKXBODHG-NCDGBHCASA-N
MW1224.59 g/mol
LogP3.36
Rot. Bonds13

About (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 147008798) has the molecular formula C61H107F2N11O12 and a molecular weight of 1224.59 g/mol. Its IUPAC name is (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID147008798
Molecular FormulaC61H107F2N11O12
Molecular Weight1224.59 g/mol
Exact Mass1223.81
IUPAC Name(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@H]1NC(=O)[C@@H]([C@@H]2OCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(F)F)N(C)C1=O
InChIInChI=1S/C61H107F2N11O12/c1-24-40-56(80)74(23)48(50(62)63)61(85)69(18)42(28-32(4)5)53(77)67-45(35(10)11)59(83)68(17)41(27-31(2)3)52(76)64-38(15)51(75)65-39(16)55(79)70(19)43(29-33(6)7)57(81)71(20)44(30-34(8)9)58(82)72(21)46(36(12)13)60(84)73(22)47(54(78)66-40)49-37(14)25-26-86-49/h31-50H,24-30H2,1-23H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t37-,38-,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyATMDORDKXBODHG-NCDGBHCASA-N
XLogP3.36
TPSA267.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.59
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 147008798) is (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H]1NC(=O)[C@@H]([C@@H]2OCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(F)F)N(C)C1=O.
What is the InChIKey of (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is ATMDORDKXBODHG-NCDGBHCASA-N. The full InChI is InChI=1S/C61H107F2N11O12/c1-24-40-56(80)74(23)48(50(62)63)61(85)69(18)42(28-32(4)5)53(77)67-45(35(10)11)59(83)68(17)41(27-31(2)3)52(76)64-38(15)51(75)65-39(16)55(79)70(19)43(29-33(6)7)57(81)71(20)44(30-34(8)9)58(82)72(21)46(36(12)13)60(84)73(22)47(54(78)66-40)49-37(14)25-26-86-49/h31-50H,24-30H2,1-23H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t37-,38-,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-/m1/s1.
What are the key properties of (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1224.59 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 147008798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).