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

C62H111N11O12 — CID 163151360

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

(6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 163151360) has the molecular formula C62H111N11O12 and a molecular weight of 1202.63 g/mol. Its IUPAC name is (6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 163151360
• Molecular Formula: C62H111N11O12
• Molecular Weight: 1202.63 g/mol
• Exact Mass: 1201.84
• IUPAC Name: (6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)NC(C)(CC)C(=O)N(C)CC(=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@@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/C62H111N11O12/c1-25-27-28-40(15)51(75)50-56(80)67-62(18,26-2)61(85)68(19)33-47(74)69(20)44(30-35(5)6)55(79)66-48(38(11)12)59(83)70(21)45(31-36(7)8)54(78)64-41(16)52(76)63-42(17)53(77)65-43(29-34(3)4)57(81)71(22)46(32-37(9)10)58(82)72(23)49(39(13)14)60(84)73(50)24/h25,27,34-46,48-51,75H,26,28-33H2,1-24H3,(H,63,76)(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-25+/t40-,41+,42-,43+,44+,45-,46+,48+,49-,50+,51-,62?/m1/s1
• InChIKey: NLFFXMBOSJPYPH-DROSAARYSA-N
• XLogP: 3.32
• TPSA: 287.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 163151360) is (6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

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

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

The InChIKey is NLFFXMBOSJPYPH-DROSAARYSA-N. The full InChI is InChI=1S/C62H111N11O12/c1-25-27-28-40(15)51(75)50-56(80)67-62(18,26-2)61(85)68(19)33-47(74)69(20)44(30-35(5)6)55(79)66-48(38(11)12)59(83)70(21)45(31-36(7)8)54(78)64-41(16)52(76)63-42(17)53(77)65-43(29-34(3)4)57(81)71(22)46(32-37(9)10)58(82)72(23)49(39(13)14)60(84)73(50)24/h25,27,34-46,48-51,75H,26,28-33H2,1-24H3,(H,63,76)(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-25+/t40-,41+,42-,43+,44+,45-,46+,48+,49-,50+,51-,62?/m1/s1.

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

(6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1202.63 g/mol, XLogP of 3.32, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,15S,18R,21S,24R,27S,30S)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,7,10,13,18,21,25,31-nonamethyl-12,15,24,30-tetrakis(2-methylpropyl)-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 163151360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).