(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone — IUPAC name, SMILES, InChIKey & properties

Name: (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 157363302) has the molecular formula C66H115F2N9O12 and a molecular weight of 1264.69 g/mol. Its IUPAC name is (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name	(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
PubChem CID	157363302
Molecular Formula	C66H115F2N9O12
Molecular Weight	1264.69 g/mol
Exact Mass	1263.86
IUPAC Name	(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN2CC(F)(F)C2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChI	InChI=1S/C66H115F2N9O12/c1-25-46-32-53(80)56(57(81)42(14)26-27-77-34-66(67,68)35-77)76(24)65(89)55(41(12)13)75(23)63(87)50(30-38(6)7)73(21)64(88)54(40(10)11)74(22)59(83)44(16)69-58(82)43(15)31-51(78)48(28-36(2)3)72(20)62(86)47(39(8)9)33-52(79)49(29-37(4)5)71(19)60(84)45(17)70(18)61(46)85/h36-50,54-57,81H,25-35H2,1-24H3,(H,69,82)/t42-,43+,44+,45-,46+,47-,48-,49+,50-,54?,55-,56+,57-/m1/s1
InChIKey	NIDGLAHDEOISHR-LOSVGQHLSA-N
XLogP	5.91
TPSA	245.95 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	15
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Analyze (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 157363302) is (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN2CC(F)(F)C2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is NIDGLAHDEOISHR-LOSVGQHLSA-N. The full InChI is InChI=1S/C66H115F2N9O12/c1-25-46-32-53(80)56(57(81)42(14)26-27-77-34-66(67,68)35-77)76(24)65(89)55(41(12)13)75(23)63(87)50(30-38(6)7)73(21)64(88)54(40(10)11)74(22)59(83)44(16)69-58(82)43(15)31-51(78)48(28-36(2)3)72(20)62(86)47(39(8)9)33-52(79)49(29-37(4)5)71(19)60(84)45(17)70(18)61(46)85/h36-50,54-57,81H,25-35H2,1-24H3,(H,69,82)/t42-,43+,44+,45-,46+,47-,48-,49+,50-,54?,55-,56+,57-/m1/s1.

What are the key properties of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

Where does this data come from?

All data for (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 157363302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).