(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC[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
InChIInChI=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
InChIKeyPDLQLNHSUPHDTI-BWRVCANESA-N
MW1216.66 g/mol
LogP3.90
Rot. Bonds12
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).
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Sources
- PubChem CID 159577810 — identifiers, structure, computed properties (public domain)
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