(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C62H111N11O12 — CID 10351363

IUPAC(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC/C=C/CC(C)C(O)[C@H]1C(=O)N(C)CCC(=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)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/C62H111N11O12/c1-25-26-27-41(14)53(76)52-61(84)66(17)29-28-48(74)67(18)34-49(75)68(19)44(30-35(2)3)56(79)65-50(39(10)11)60(83)69(20)45(31-36(4)5)55(78)63-42(15)54(77)64-43(16)57(80)70(21)46(32-37(6)7)58(81)71(22)47(33-38(8)9)59(82)72(23)51(40(12)13)62(85)73(52)24/h25-26,35-47,50-53,76H,27-34H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)/b26-25+/t41?,42-,43-,44-,45-,46-,47-,50-,51-,52-,53?/m0/s1
InChIKeyHUNNVQRPJAGXJQ-FYQBYGHESA-N
MW1202.63 g/mol
LogP3.22
Rot. Bonds14

About (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 10351363) has the molecular formula C62H111N11O12 and a molecular weight of 1202.63 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID10351363
Molecular FormulaC62H111N11O12
Molecular Weight1202.63 g/mol
Exact Mass1201.84
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESC/C=C/CC(C)C(O)[C@H]1C(=O)N(C)CCC(=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)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/C62H111N11O12/c1-25-26-27-41(14)53(76)52-61(84)66(17)29-28-48(74)67(18)34-49(75)68(19)44(30-35(2)3)56(79)65-50(39(10)11)60(83)69(20)45(31-36(4)5)55(78)63-42(15)54(77)64-43(16)57(80)70(21)46(32-37(6)7)58(81)71(22)47(33-38(8)9)59(82)72(23)51(40(12)13)62(85)73(52)24/h25-26,35-47,50-53,76H,27-34H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)/b26-25+/t41?,42-,43-,44-,45-,46-,47-,50-,51-,52-,53?/m0/s1
InChIKeyHUNNVQRPJAGXJQ-FYQBYGHESA-N
XLogP3.22
TPSA270.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.63
LogP ≤ 53.22
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,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Related Compounds

(6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28,30-decamethyl-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 155859135
(3R,6S,9S,12R,15S,18R,21S,24S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28,30-decamethyl-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 163054804
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-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
CID 5287817
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,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]-1,4,6,7,10,12,15,19,25,28-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
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-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,9R,12R,15S,18R,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-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 163021832
(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
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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 10351363) is (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/CC(C)C(O)[C@H]1C(=O)N(C)CCC(=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)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,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is HUNNVQRPJAGXJQ-FYQBYGHESA-N. The full InChI is InChI=1S/C62H111N11O12/c1-25-26-27-41(14)53(76)52-61(84)66(17)29-28-48(74)67(18)34-49(75)68(19)44(30-35(2)3)56(79)65-50(39(10)11)60(83)69(20)45(31-36(4)5)55(78)63-42(15)54(77)64-43(16)57(80)70(21)46(32-37(6)7)58(81)71(22)47(33-38(8)9)59(82)72(23)51(40(12)13)62(85)73(52)24/h25-26,35-47,50-53,76H,27-34H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)/b26-25+/t41?,42-,43-,44-,45-,46-,47-,50-,51-,52-,53?/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1202.63 g/mol, XLogP of 3.22, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,13,15,18,22,28,31-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 10351363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).