(7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

C69H125N13O13S — CID 56962470

About (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 56962470) has the molecular formula C69H125N13O13S and a molecular weight of 1376.90 g/mol. Its IUPAC name is (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 56962470
• Molecular Formula: C69H125N13O13S
• Molecular Weight: 1376.90 g/mol
• Exact Mass: 1375.92
• IUPAC Name: (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)NN[C@@H](CC)C(=O)N(C)C(SCCCN2CCOCC2)C(=O)N(C)[C@@H](CC(C)C)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/C69H125N13O13S/c1-25-27-29-46(15)57(83)56-61(87)74-73-49(26-2)63(89)81(24)69(96-35-28-30-82-31-33-95-34-32-82)68(94)76(19)51(37-41(5)6)60(86)72-54(44(11)12)66(92)75(18)50(36-40(3)4)59(85)70-47(16)58(84)71-48(17)62(88)77(20)52(38-42(7)8)64(90)78(21)53(39-43(9)10)65(91)79(22)55(45(13)14)67(93)80(56)23/h25,27,40-57,69,73,83H,26,28-39H2,1-24H3,(H,70,85)(H,71,84)(H,72,86)(H,74,87)/b27-25+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56?,57-,69?/m1/s1
• InChIKey: COKBTHIFBFBVOX-MLCJYKPASA-N
• XLogP: 3.56
• TPSA: 303.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.90
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 56962470) is (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)NN[C@@H](CC)C(=O)N(C)C(SCCCN2CCOCC2)C(=O)N(C)[C@@H](CC(C)C)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 (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is COKBTHIFBFBVOX-MLCJYKPASA-N. The full InChI is InChI=1S/C69H125N13O13S/c1-25-27-29-46(15)57(83)56-61(87)74-73-49(26-2)63(89)81(24)69(96-35-28-30-82-31-33-95-34-32-82)68(94)76(19)51(37-41(5)6)60(86)72-54(44(11)12)66(92)75(18)50(36-40(3)4)59(85)70-47(16)58(84)71-48(17)62(88)77(20)52(38-42(7)8)64(90)78(21)53(39-43(9)10)65(91)79(22)55(45(13)14)67(93)80(56)23/h25,27,40-57,69,73,83H,26,28-39H2,1-24H3,(H,70,85)(H,71,84)(H,72,86)(H,74,87)/b27-25+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56?,57-,69?/m1/s1.

What are the key properties of (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

(7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1376.90 g/mol, XLogP of 3.56, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13S,16R,19S,22S,25S,28S,34S)-34-ethyl-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5,8,11,14,16,19,23,29,32-nonamethyl-10,13,22,28-tetrakis(2-methylpropyl)-31-(3-morpholin-4-ylpropylsulfanyl)-7,25-di(propan-2-yl)-1,2,5,8,11,14,17,20,23,26,29,32-dodecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 56962470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).