(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

C68H122N12O13S — CID 123366737

About (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (PubChem CID 123366737) has the molecular formula C68H122N12O13S and a molecular weight of 1347.86 g/mol. Its IUPAC name is (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

Molecular Properties

• Compound Name: (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• PubChem CID: 123366737
• Molecular Formula: C68H122N12O13S
• Molecular Weight: 1347.86 g/mol
• Exact Mass: 1346.90
• IUPAC Name: (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CS(=O)CCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H]2CC(C)N(C2=O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H122N12O13S/c1-26-30-31-44(15)57(81)56-60(84)70-48(27-2)62(86)76(23)53(38-94(93)33-32-79(28-3)29-4)65(89)72(19)49(34-39(5)6)59(83)71-54(42(11)12)67(91)75(22)52-37-45(16)80(66(52)90)47(18)58(82)69-46(17)61(85)73(20)50(35-40(7)8)63(87)74(21)51(36-41(9)10)64(88)77(24)55(43(13)14)68(92)78(56)25/h26,30,39-57,81H,27-29,31-38H2,1-25H3,(H,69,82)(H,70,84)(H,71,83)/t44-,45?,46+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,94?/m1/s1
• InChIKey: AHYXLVIAZKGKHK-JBZSYGHGSA-N
• XLogP: 3.19
• TPSA: 290.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.86
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The IUPAC name of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (CID 123366737) is (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

What is the SMILES notation for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The canonical SMILES for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is CC=CC[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CS(=O)CCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H]2CC(C)N(C2=O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C.

What is the InChIKey of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The InChIKey is AHYXLVIAZKGKHK-JBZSYGHGSA-N. The full InChI is InChI=1S/C68H122N12O13S/c1-26-30-31-44(15)57(81)56-60(84)70-48(27-2)62(86)76(23)53(38-94(93)33-32-79(28-3)29-4)65(89)72(19)49(34-39(5)6)59(83)71-54(42(11)12)67(91)75(22)52-37-45(16)80(66(52)90)47(18)58(82)69-46(17)61(85)73(20)50(35-40(7)8)63(87)74(21)51(36-41(9)10)64(88)77(24)55(43(13)14)68(92)78(56)25/h26,30,39-57,81H,27-29,31-38H2,1-25H3,(H,69,82)(H,70,84)(H,71,83)/t44-,45?,46+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,94?/m1/s1.

What are the key properties of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone has a molecular weight of 1347.86 g/mol, XLogP of 3.19, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[2-(diethylamino)ethylsulfinylmethyl]-20-ethyl-17-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is sourced from PubChem (CID 123366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).