(3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C71H106ClIN12O12 — CID 174232302

About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 174232302) has the molecular formula C71H106ClIN12O12 and a molecular weight of 1482.06 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 174232302
• Molecular Formula: C71H106ClIN12O12
• Molecular Weight: 1482.06 g/mol
• Exact Mass: 1480.68
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CC(C)=CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C71H106ClIN12O12/c1-42(2)24-29-51-66(93)83(17)71(10,11)70(97)77-54(35-44(5)6)65(92)81(15)58(69(96)84-31-19-18-20-32-84)40-60(87)80(14)56(36-45(7)8)62(89)76-53(34-43(3)4)64(91)79(13)46(9)63(90)85-33-30-55(85)68(95)82(16)57(39-47-25-27-49(72)28-26-47)67(94)78(12)41-59(86)74-52(61(88)75-51)38-48-22-21-23-50(73)37-48/h21-28,37,43-46,51-58H,18-20,29-36,38-41H2,1-17H3,(H,74,86)(H,75,88)(H,76,89)(H,77,97)/t46-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
• InChIKey: MKYPXFRHUBJEIN-NGPBDXMESA-N
• XLogP: 5.20
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 174232302) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is CC(C)=CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is MKYPXFRHUBJEIN-NGPBDXMESA-N. The full InChI is InChI=1S/C71H106ClIN12O12/c1-42(2)24-29-51-66(93)83(17)71(10,11)70(97)77-54(35-44(5)6)65(92)81(15)58(69(96)84-31-19-18-20-32-84)40-60(87)80(14)56(36-45(7)8)62(89)76-53(34-43(3)4)64(91)79(13)46(9)63(90)85-33-30-55(85)68(95)82(16)57(39-47-25-27-49(72)28-26-47)67(94)78(12)41-59(86)74-52(61(88)75-51)38-48-22-21-23-50(73)37-48/h21-28,37,43-46,51-58H,18-20,29-36,38-41H2,1-17H3,(H,74,86)(H,75,88)(H,76,89)(H,77,97)/t46-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1482.06 g/mol, XLogP of 5.20, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-31-[(4-chlorophenyl)methyl]-25-[(3-iodophenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-22-(3-methylbut-2-enyl)-6,9,16-tris(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 174232302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).