2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine

C65H118N14O12S — CID 91261892

About 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine

2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine (PubChem CID 91261892) has the molecular formula C65H118N14O12S and a molecular weight of 1319.81 g/mol. Its IUPAC name is 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine
• PubChem CID: 91261892
• Molecular Formula: C65H118N14O12S
• Molecular Weight: 1319.81 g/mol
• Exact Mass: 1318.88
• IUPAC Name: 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine
• SMILES: CC=CC[C@@H](C)[C@@H](O)C1C(=O)N[C@H](CC)C(=O)N(C)C(SCCN=C(N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(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/C65H118N14O12S/c1-25-27-28-41(15)52(80)51-56(84)71-44(26-2)58(86)79(24)64(92-30-29-68-65(66)67)63(91)74(19)46(32-36(5)6)55(83)72-49(39(11)12)61(89)73(18)45(31-35(3)4)54(82)69-42(16)53(81)70-43(17)57(85)75(20)47(33-37(7)8)59(87)76(21)48(34-38(9)10)60(88)77(22)50(40(13)14)62(90)78(51)23/h25,27,35-52,64,80H,26,28-34H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)(H4,66,67,68)/t41-,42-,43+,44-,45?,46+,47-,48-,49-,50+,51?,52-,64?/m1/s1
• InChIKey: ZODCMVMSKFJWGN-IUZRASTOSA-N
• XLogP: 2.60
• TPSA: 343.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.81
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine?

The IUPAC name of 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine (CID 91261892) is 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine?

The canonical SMILES for 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine is CC=CC[C@@H](C)[C@@H](O)C1C(=O)N[C@H](CC)C(=O)N(C)C(SCCN=C(N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(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 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine?

The InChIKey is ZODCMVMSKFJWGN-IUZRASTOSA-N. The full InChI is InChI=1S/C65H118N14O12S/c1-25-27-28-41(15)52(80)51-56(84)71-44(26-2)58(86)79(24)64(92-30-29-68-65(66)67)63(91)74(19)46(32-36(5)6)55(83)72-49(39(11)12)61(89)73(18)45(31-35(3)4)54(82)69-42(16)53(81)70-43(17)57(85)75(20)47(33-37(7)8)59(87)76(21)48(34-38(9)10)60(88)77(22)50(40(13)14)62(90)78(51)23/h25,27,35-52,64,80H,26,28-34H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)(H4,66,67,68)/t41-,42-,43+,44-,45?,46+,47-,48-,49-,50+,51?,52-,64?/m1/s1.

What are the key properties of 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine?

2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine has a molecular weight of 1319.81 g/mol, XLogP of 2.60, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(5S,8R,14R,17S,20R,23R,26S,32R)-32-ethyl-29-[(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]sulfanyl]ethyl]guanidine is sourced from PubChem (CID 91261892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).