(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

C64H115N11O12 — CID 121480852

IUPAC(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
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](CCC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)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)N1C
InChIInChI=1S/C64H115N11O12/c1-25-28-30-42(16)54(77)53-58(81)66-44(27-3)60(83)69(18)35-50(76)70(19)46(29-26-2)56(79)68-51(40(12)13)63(86)71(20)47(32-37(6)7)57(80)67-45(31-36(4)5)55(78)65-43(17)59(82)72(21)48(33-38(8)9)61(84)73(22)49(34-39(10)11)62(85)74(23)52(41(14)15)64(87)75(53)24/h25,28,36-49,51-54,77H,26-27,29-35H2,1-24H3,(H,65,78)(H,66,81)(H,67,80)(H,68,79)/b28-25+/t42-,43-,44+,45+,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1
InChIKeyVRTYGVSMTWPTMY-BKLLYVOXSA-N
MW1230.69 g/mol
LogP4.05
Rot. Bonds17

About (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

(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 (PubChem CID 121480852) has the molecular formula C64H115N11O12 and a molecular weight of 1230.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121480852
Molecular FormulaC64H115N11O12
Molecular Weight1230.69 g/mol
Exact Mass1229.87
IUPAC Name(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
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](CCC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)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)N1C
InChIInChI=1S/C64H115N11O12/c1-25-28-30-42(16)54(77)53-58(81)66-44(27-3)60(83)69(18)35-50(76)70(19)46(29-26-2)56(79)68-51(40(12)13)63(86)71(20)47(32-37(6)7)57(80)67-45(31-36(4)5)55(78)65-43(17)59(82)72(21)48(33-38(8)9)61(84)73(22)49(34-39(10)11)62(85)74(23)52(41(14)15)64(87)75(53)24/h25,28,36-49,51-54,77H,26-27,29-35H2,1-24H3,(H,65,78)(H,66,81)(H,67,80)(H,68,79)/b28-25+/t42-,43-,44+,45+,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1
InChIKeyVRTYGVSMTWPTMY-BKLLYVOXSA-N
XLogP4.05
TPSA278.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.69
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-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)-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 121480895
30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,25,28-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 75015857
(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
(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-6,9,15,18,21,24-hexakis(2-methylpropyl)-3-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 121480959
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
(3R,6S,9S,12R,15S,18R,21S,24S,30R,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,28-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 162921179

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CCC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)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)N1C.
What is the InChIKey of (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?
The InChIKey is VRTYGVSMTWPTMY-BKLLYVOXSA-N. The full InChI is InChI=1S/C64H115N11O12/c1-25-28-30-42(16)54(77)53-58(81)66-44(27-3)60(83)69(18)35-50(76)70(19)46(29-26-2)56(79)68-51(40(12)13)63(86)71(20)47(32-37(6)7)57(80)67-45(31-36(4)5)55(78)65-43(17)59(82)72(21)48(33-38(8)9)61(84)73(22)49(34-39(10)11)62(85)74(23)52(41(14)15)64(87)75(53)24/h25,28,36-49,51-54,77H,26-27,29-35H2,1-24H3,(H,65,78)(H,66,81)(H,67,80)(H,68,79)/b28-25+/t42-,43-,44+,45+,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1230.69 g/mol, XLogP of 4.05, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121480852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).