(6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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

C67H114N12O12 — CID 88862836

IUPAC(6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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
SMILESCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C(/C)c2ccc(N)cc2)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C(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)CN(C)C1=O
InChIInChI=1S/C67H114N12O12/c1-25-48-63(87)73(18)35-52(80)74(19)49(32-36(2)3)60(84)72-53(39(8)9)65(89)75(20)50(33-37(4)5)59(83)69-44(16)58(82)70-45(17)62(86)77(22)54(40(10)11)66(90)76(21)51(34-38(6)7)64(88)78(23)55(41(12)13)67(91)79(24)56(61(85)71-48)57(81)43(15)27-26-42(14)46-28-30-47(68)31-29-46/h26,28-31,36-41,43-45,48-51,53-57,81H,25,27,32-35,68H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b42-26-/t43-,44+,45+,48+,49+,50+,51+,53+,54?,55?,56?,57-/m1/s1
InChIKeyZMPQRFVIKCXXDN-MKADNJJLSA-N
MW1279.72 g/mol
LogP3.99
Rot. Bonds15

About (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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

(6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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 (PubChem CID 88862836) has the molecular formula C67H114N12O12 and a molecular weight of 1279.72 g/mol. Its IUPAC name is (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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.

Molecular Properties

Compound Name(6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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
PubChem CID88862836
Molecular FormulaC67H114N12O12
Molecular Weight1279.72 g/mol
Exact Mass1278.87
IUPAC Name(6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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
SMILESCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C(/C)c2ccc(N)cc2)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C(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)CN(C)C1=O
InChIInChI=1S/C67H114N12O12/c1-25-48-63(87)73(18)35-52(80)74(19)49(32-36(2)3)60(84)72-53(39(8)9)65(89)75(20)50(33-37(4)5)59(83)69-44(16)58(82)70-45(17)62(86)77(22)54(40(10)11)66(90)76(21)51(34-38(6)7)64(88)78(23)55(41(12)13)67(91)79(24)56(61(85)71-48)57(81)43(15)27-26-42(14)46-28-30-47(68)31-29-46/h26,28-31,36-41,43-45,48-51,53-57,81H,25,27,32-35,68H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b42-26-/t43-,44+,45+,48+,49+,50+,51+,53+,54?,55?,56?,57-/m1/s1
InChIKeyZMPQRFVIKCXXDN-MKADNJJLSA-N
XLogP3.99
TPSA304.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.72
LogP ≤ 53.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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 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

4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal
CID 59810018
(3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-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 170637019
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
30-ethyl-33-(1-hydroxy-2-methylpentyl)-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 59810133
(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-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
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,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-[(1R,2R)-1-hydroxy-3-methoxy-2-methylpropyl]-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 14589410
[(E)-6-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-6-hydroxy-5-methylhex-2-enyl] hydrogen carbonate
CID 20703188
(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

Frequently Asked Questions

What is the IUPAC name of (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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?
The IUPAC name of (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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 88862836) is (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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.
What is the SMILES notation for (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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?
The canonical SMILES for (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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 is CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C(/C)c2ccc(N)cc2)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C(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)CN(C)C1=O.
What is the InChIKey of (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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?
The InChIKey is ZMPQRFVIKCXXDN-MKADNJJLSA-N. The full InChI is InChI=1S/C67H114N12O12/c1-25-48-63(87)73(18)35-52(80)74(19)49(32-36(2)3)60(84)72-53(39(8)9)65(89)75(20)50(33-37(4)5)59(83)69-44(16)58(82)70-45(17)62(86)77(22)54(40(10)11)66(90)76(21)51(34-38(6)7)64(88)78(23)55(41(12)13)67(91)79(24)56(61(85)71-48)57(81)43(15)27-26-42(14)46-28-30-47(68)31-29-46/h26,28-31,36-41,43-45,48-51,53-57,81H,25,27,32-35,68H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b42-26-/t43-,44+,45+,48+,49+,50+,51+,53+,54?,55?,56?,57-/m1/s1.
What are the key properties of (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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?
(6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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 has a molecular weight of 1279.72 g/mol, XLogP of 3.99, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,15S,18S,21S,24S,30S)-33-[(Z,1R,2R)-5-(4-aminophenyl)-1-hydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,9,21-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 is sourced from PubChem (CID 88862836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).