[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate

C66H114N12O17S — CID 50905043

About [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate

[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 50905043) has the molecular formula C66H114N12O17S and a molecular weight of 1379.77 g/mol. Its IUPAC name is [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

• Compound Name: [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate
• PubChem CID: 50905043
• Molecular Formula: C66H114N12O17S
• Molecular Weight: 1379.77 g/mol
• Exact Mass: 1378.81
• IUPAC Name: [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N2CC(OC(=O)N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[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/C66H114N12O17S/c1-22-24-25-41(13)54(80)53-58(84)69-45(23-2)60(86)78-34-44(95-66(92)77-26-28-96(93,94)29-27-77)33-49(78)63(89)74(19)50(35-79)57(83)70-51(39(9)10)64(90)71(16)46(30-36(3)4)56(82)67-42(14)55(81)68-43(15)59(85)72(17)47(31-37(5)6)61(87)73(18)48(32-38(7)8)62(88)75(20)52(40(11)12)65(91)76(53)21/h22,24,36-54,79-80H,23,25-35H2,1-21H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/b24-22+/t41-,42+,43-,44?,45+,46+,47+,48+,49-,50+,51+,52+,53+,54-/m1/s1
• InChIKey: PEJSHZIDSHHMBX-SQUUFTKGSA-N
• XLogP: 0.59
• TPSA: 362.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.77
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The IUPAC name of [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 50905043) is [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate.

What is the SMILES notation for [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The canonical SMILES for [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N2CC(OC(=O)N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[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 [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The InChIKey is PEJSHZIDSHHMBX-SQUUFTKGSA-N. The full InChI is InChI=1S/C66H114N12O17S/c1-22-24-25-41(13)54(80)53-58(84)69-45(23-2)60(86)78-34-44(95-66(92)77-26-28-96(93,94)29-27-77)33-49(78)63(89)74(19)50(35-79)57(83)70-51(39(9)10)64(90)71(16)46(30-36(3)4)56(82)67-42(14)55(81)68-43(15)59(85)72(17)47(31-37(5)6)61(87)73(18)48(32-38(7)8)62(88)75(20)52(40(11)12)65(91)76(53)21/h22,24,36-54,79-80H,23,25-35H2,1-21H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/b24-22+/t41-,42+,43-,44?,45+,46+,47+,48+,49-,50+,51+,52+,53+,54-/m1/s1.

What are the key properties of [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 1379.77 g/mol, XLogP of 0.59, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-30-(hydroxymethyl)-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 50905043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).