(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 140849918

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 140849918) has the molecular formula C61H107F2N11O12 and a molecular weight of 1224.59 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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: 140849918
• Molecular Formula: C61H107F2N11O12
• Molecular Weight: 1224.59 g/mol
• Exact Mass: 1223.81
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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
• SMILES: 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
• InChI: 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
• InChIKey: ATMDORDKXBODHG-BGVIGKSSSA-N
• XLogP: 3.36
• TPSA: 267.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 140849918) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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-BGVIGKSSSA-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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?

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-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 140849918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).