(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C65H115N11O12 — CID 10080074

IUPAC(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](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)N2CCCC[C@@H]2C(=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)N1C
InChIInChI=1S/C65H115N11O12/c1-24-26-29-43(15)55(78)54-58(81)67-45(25-2)60(83)69(17)36-51(77)70(18)47(32-37(3)4)57(80)68-52(41(11)12)64(87)71(19)48(33-38(5)6)56(79)66-44(16)59(82)76-31-28-27-30-46(76)61(84)72(20)49(34-39(7)8)62(85)73(21)50(35-40(9)10)63(86)74(22)53(42(13)14)65(88)75(54)23/h24,26,37-50,52-55,78H,25,27-36H2,1-23H3,(H,66,79)(H,67,81)(H,68,80)/b26-24+/t43-,44+,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
InChIKeyXSGHPQALHDPDAM-JHWHNHJXSA-N
MW1242.70 g/mol
LogP4.15
Rot. Bonds15

About (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 10080074) has the molecular formula C65H115N11O12 and a molecular weight of 1242.70 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID10080074
Molecular FormulaC65H115N11O12
Molecular Weight1242.70 g/mol
Exact Mass1241.87
IUPAC Name(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](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)N2CCCC[C@@H]2C(=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)N1C
InChIInChI=1S/C65H115N11O12/c1-24-26-29-43(15)55(78)54-58(81)67-45(25-2)60(83)69(17)36-51(77)70(18)47(32-37(3)4)57(80)68-52(41(11)12)64(87)71(19)48(33-38(5)6)56(79)66-44(16)59(82)76-31-28-27-30-46(76)61(84)72(20)49(34-39(7)8)62(85)73(21)50(35-40(9)10)63(86)74(22)53(42(13)14)65(88)75(54)23/h24,26,37-50,52-55,78H,25,27-36H2,1-23H3,(H,66,79)(H,67,81)(H,68,80)/b26-24+/t43-,44+,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
InChIKeyXSGHPQALHDPDAM-JHWHNHJXSA-N
XLogP4.15
TPSA270.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.70
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Related Compounds

30-ethyl-33-[(E,1S,2S)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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 5458585
15,30-diethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,19,25,28-octamethyl-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 73116093
(3S,6S,9S,12R,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;methane;propane
CID 160851587
30-ethyl-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,18,19,25,28-decamethyl-6,9,24-tris(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 11766797
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,7,10,12,15,19,25,28-decamethyl-9,18,24-tris(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 6476067
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-24-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 140628446
(3S,6S,9R,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 23305587
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-18,24-bis(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9-bis(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 11579049
(3R,6S,9R,12R,15R,18S,21R,24S,30R,33S)-30-ethyl-33-[(E,1S,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-9,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-6-propyl-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 162923546
(3S,6S,9S,12R,15S,18S,21S,24R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,24,25,28-decamethyl-6,9,18-tris(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 121480963
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;thiophene
CID 87674590
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-24-propyl-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 121480852

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 10080074) is (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-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)N[C@@H](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)N2CCCC[C@@H]2C(=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)N1C.
What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is XSGHPQALHDPDAM-JHWHNHJXSA-N. The full InChI is InChI=1S/C65H115N11O12/c1-24-26-29-43(15)55(78)54-58(81)67-45(25-2)60(83)69(17)36-51(77)70(18)47(32-37(3)4)57(80)68-52(41(11)12)64(87)71(19)48(33-38(5)6)56(79)66-44(16)59(82)76-31-28-27-30-46(76)61(84)72(20)49(34-39(7)8)62(85)73(21)50(35-40(9)10)63(86)74(22)53(42(13)14)65(88)75(54)23/h24,26,37-50,52-55,78H,25,27-36H2,1-23H3,(H,66,79)(H,67,81)(H,68,80)/b26-24+/t43-,44+,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1.
What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1242.70 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,12,27,30-tetrakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 10080074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).