(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C66H117N9O12 — CID 159683388

About (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 159683388) has the molecular formula C66H117N9O12 and a molecular weight of 1228.71 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 159683388
• Molecular Formula: C66H117N9O12
• Molecular Weight: 1228.71 g/mol
• Exact Mass: 1227.88
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C=CC(C)(C)[C@H]1C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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)N(C)[C@@H]([C@H](O)[C@H](C)CCCC)C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N1C
• InChI: InChI=1S/C66H117N9O12/c1-27-30-31-42(14)55(78)54-58(80)68-47(28-2)62(84)69(20)45(17)60(82)75(26)56(66(18,19)29-3)52(77)36-46(40(10)11)61(83)70(21)48(32-37(4)5)51(76)35-43(15)57(79)67-44(16)59(81)71(22)49(33-38(6)7)63(85)72(23)50(34-39(8)9)64(86)73(24)53(41(12)13)65(87)74(54)25/h29,37-50,53-56,78H,3,27-28,30-36H2,1-2,4-26H3,(H,67,79)(H,68,80)/t42-,43-,44-,45-,46+,47+,48+,49+,50+,53+,54+,55-,56-/m1/s1
• InChIKey: JDCDNPQAHQEOLK-YMOUQQQWSA-N
• XLogP: 6.23
• TPSA: 254.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
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 (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 159683388) is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C=CC(C)(C)[C@H]1C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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)N(C)[C@@H]([C@H](O)[C@H](C)CCCC)C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N1C.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is JDCDNPQAHQEOLK-YMOUQQQWSA-N. The full InChI is InChI=1S/C66H117N9O12/c1-27-30-31-42(14)55(78)54-58(80)68-47(28-2)62(84)69(20)45(17)60(82)75(26)56(66(18,19)29-3)52(77)36-46(40(10)11)61(83)70(21)48(32-37(4)5)51(76)35-43(15)57(79)67-44(16)59(81)71(22)49(33-38(6)7)63(85)72(23)50(34-39(8)9)64(86)73(24)53(41(12)13)65(87)74(54)25/h29,37-50,53-56,78H,3,27-28,30-36H2,1-2,4-26H3,(H,67,79)(H,68,80)/t42-,43-,44-,45-,46+,47+,48+,49+,50+,53+,54+,55-,56-/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1228.71 g/mol, XLogP of 6.23, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,3,4,10,13,16,19,21,24,28-decamethyl-33-(2-methylbut-3-en-2-yl)-15,18,27-tris(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 159683388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).