N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide

C67H121N13O12S — CID 91008630

About N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide

N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide (PubChem CID 91008630) has the molecular formula C67H121N13O12S and a molecular weight of 1332.85 g/mol. Its IUPAC name is N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide
• PubChem CID: 91008630
• Molecular Formula: C67H121N13O12S
• Molecular Weight: 1332.85 g/mol
• Exact Mass: 1331.90
• IUPAC Name: N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCC/N=C/N(C)C)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/C67H121N13O12S/c1-27-29-30-44(15)55(81)54-59(85)71-47(28-2)61(87)80(26)67(93-32-31-68-37-73(18)19)66(92)75(21)49(34-39(5)6)58(84)72-52(42(11)12)64(90)74(20)48(33-38(3)4)57(83)69-45(16)56(82)70-46(17)60(86)76(22)50(35-40(7)8)62(88)77(23)51(36-41(9)10)63(89)78(24)53(43(13)14)65(91)79(54)25/h27,29,37-55,67,81H,28,30-36H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b29-27?,68-37+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
• InChIKey: CLHBGRUVTYXLON-PMJPTLCXSA-N
• XLogP: 3.92
• TPSA: 294.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1332.85
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
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 N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide (CID 91008630) is N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide is CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCC/N=C/N(C)C)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 N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide?

The InChIKey is CLHBGRUVTYXLON-PMJPTLCXSA-N. The full InChI is InChI=1S/C67H121N13O12S/c1-27-29-30-44(15)55(81)54-59(85)71-47(28-2)61(87)80(26)67(93-32-31-68-37-73(18)19)66(92)75(21)49(34-39(5)6)58(84)72-52(42(11)12)64(90)74(20)48(33-38(3)4)57(83)69-45(16)56(82)70-46(17)60(86)76(22)50(35-40(7)8)62(88)77(23)51(36-41(9)10)63(89)78(24)53(43(13)14)65(91)79(54)25/h27,29,37-55,67,81H,28,30-36H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b29-27?,68-37+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1.

What are the key properties of N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide?

N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide has a molecular weight of 1332.85 g/mol, XLogP of 3.92, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 91008630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).