(3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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

C63H113N11O12 — CID 159577810

About (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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

(3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 159577810) has the molecular formula C63H113N11O12 and a molecular weight of 1216.66 g/mol. Its IUPAC name is (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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: (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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: 159577810
• Molecular Formula: C63H113N11O12
• Molecular Weight: 1216.66 g/mol
• Exact Mass: 1215.86
• IUPAC Name: (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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: CC[C@H]1NC(=O)[C@@H]([C@@H]2OCCCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C63H113N11O12/c1-25-44-59(81)68(18)43(17)58(80)69(19)46(31-35(4)5)55(77)67-49(38(10)11)62(84)70(20)45(30-34(2)3)54(76)64-41(15)53(75)65-42(16)57(79)71(21)47(32-36(6)7)60(82)72(22)48(33-37(8)9)61(83)73(23)50(39(12)13)63(85)74(24)51(56(78)66-44)52-40(14)28-26-27-29-86-52/h34-52H,25-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t40-,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-/m1/s1
• InChIKey: PDLQLNHSUPHDTI-BWRVCANESA-N
• XLogP: 3.90
• TPSA: 267.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.66
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 159577810) is (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 CC[C@H]1NC(=O)[C@@H]([C@@H]2OCCCC[C@H]2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 PDLQLNHSUPHDTI-BWRVCANESA-N. The full InChI is InChI=1S/C63H113N11O12/c1-25-44-59(81)68(18)43(17)58(80)69(19)46(31-35(4)5)55(77)67-49(38(10)11)62(84)70(20)45(30-34(2)3)54(76)64-41(15)53(75)65-42(16)57(79)71(21)47(32-36(6)7)60(82)72(22)48(33-37(8)9)61(83)73(23)50(39(12)13)63(85)74(24)51(56(78)66-44)52-40(14)28-26-27-29-86-52/h34-52H,25-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t40-,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-/m1/s1.

What are the key properties of (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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?

(3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 1216.66 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,12S,15R,18R,21R,24S,27R,30R,33R)-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(2R,3R)-3-methyloxepan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-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 159577810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).