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

C70H123N11O15S — CID 161359126

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

7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid (PubChem CID 161359126) has the molecular formula C70H123N11O15S and a molecular weight of 1390.88 g/mol. Its IUPAC name is 7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid
• PubChem CID: 161359126
• Molecular Formula: C70H123N11O15S
• Molecular Weight: 1390.88 g/mol
• Exact Mass: 1389.89
• IUPAC Name: 7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSCCCC(=O)CCC(=O)O)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/C70H123N11O15S/c1-25-27-29-45(15)59(85)58-63(89)73-49(26-2)65(91)79(22)54(38-97-33-28-30-48(82)31-32-55(83)84)68(94)75(18)51(35-40(5)6)62(88)74-56(43(11)12)69(95)76(19)50(34-39(3)4)61(87)71-46(16)60(86)72-47(17)64(90)77(20)52(36-41(7)8)66(92)78(21)53(37-42(9)10)67(93)80(23)57(44(13)14)70(96)81(58)24/h25,27,39-47,49-54,56-59,85H,26,28-38H2,1-24H3,(H,71,87)(H,72,86)(H,73,89)(H,74,88)(H,83,84)/b27-25+/t45-,46-,47+,49-,50-,51+,52-,53-,54-,56-,57-,58-,59-/m1/s1
• InChIKey: BWOJCONHZWDPGJ-NKGDRFIOSA-N
• XLogP: 4.58
• TPSA: 333.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.88
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid (CID 161359126) is 7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid.

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

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

The InChIKey is BWOJCONHZWDPGJ-NKGDRFIOSA-N. The full InChI is InChI=1S/C70H123N11O15S/c1-25-27-29-45(15)59(85)58-63(89)73-49(26-2)65(91)79(22)54(38-97-33-28-30-48(82)31-32-55(83)84)68(94)75(18)51(35-40(5)6)62(88)74-56(43(11)12)69(95)76(19)50(34-39(3)4)61(87)71-46(16)60(86)72-47(17)64(90)77(20)52(36-41(7)8)66(92)78(21)53(37-42(9)10)67(93)80(23)57(44(13)14)70(96)81(58)24/h25,27,39-47,49-54,56-59,85H,26,28-38H2,1-24H3,(H,71,87)(H,72,86)(H,73,89)(H,74,88)(H,83,84)/b27-25+/t45-,46-,47+,49-,50-,51+,52-,53-,54-,56-,57-,58-,59-/m1/s1.

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

7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid has a molecular weight of 1390.88 g/mol, XLogP of 4.58, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methylsulfanyl]-4-oxoheptanoic acid is sourced from PubChem (CID 161359126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).