9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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

C63H111N11O13 — CID 154699983

IUPAC9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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
SMILESC/C=C/CC(C)C(=O)C1C(=O)NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)CO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
InChIInChI=1S/C63H111N11O13/c1-25-26-27-41(15)53(77)52-57(81)67-49(37(8)9)61(85)68(18)32-48(76)69(19)44(28-34(2)3)56(80)66-50(38(10)11)62(86)70(20)45(29-35(4)5)55(79)64-42(16)54(78)65-43(17)58(82)71(21)47(31-40(14)33-75)59(83)72(22)46(30-36(6)7)60(84)73(23)51(39(12)13)63(87)74(52)24/h25-26,34-47,49-52,75H,27-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b26-25+
InChIKeyUBVMYFQRUBCNHS-OCEACIFDSA-N
MW1230.64 g/mol
LogP2.70
Rot. Bonds16

About 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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

9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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 (PubChem CID 154699983) has the molecular formula C63H111N11O13 and a molecular weight of 1230.64 g/mol. Its IUPAC name is 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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.

Molecular Properties

Compound Name9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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
PubChem CID154699983
Molecular FormulaC63H111N11O13
Molecular Weight1230.64 g/mol
Exact Mass1229.84
IUPAC Name9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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
SMILESC/C=C/CC(C)C(=O)C1C(=O)NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)CO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
InChIInChI=1S/C63H111N11O13/c1-25-26-27-41(15)53(77)52-57(81)67-49(37(8)9)61(85)68(18)32-48(76)69(19)44(28-34(2)3)56(80)66-50(38(10)11)62(86)70(20)45(29-35(4)5)55(79)64-42(16)54(78)65-43(17)58(82)71(21)47(31-40(14)33-75)59(83)72(22)46(30-36(6)7)60(84)73(23)51(39(12)13)63(87)74(52)24/h25-26,34-47,49-52,75H,27-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b26-25+
InChIKeyUBVMYFQRUBCNHS-OCEACIFDSA-N
XLogP2.70
TPSA295.87 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.64
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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?
The IUPAC name of 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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 154699983) is 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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.
What is the SMILES notation for 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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?
The canonical SMILES for 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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 is C/C=C/CC(C)C(=O)C1C(=O)NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)CO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.
What is the InChIKey of 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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?
The InChIKey is UBVMYFQRUBCNHS-OCEACIFDSA-N. The full InChI is InChI=1S/C63H111N11O13/c1-25-26-27-41(15)53(77)52-57(81)67-49(37(8)9)61(85)68(18)32-48(76)69(19)44(28-34(2)3)56(80)66-50(38(10)11)62(86)70(20)45(29-35(4)5)55(79)64-42(16)54(78)65-43(17)58(82)71(21)47(31-40(14)33-75)59(83)72(22)46(30-36(6)7)60(84)73(23)51(39(12)13)63(87)74(52)24/h25-26,34-47,49-52,75H,27-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b26-25+.
What are the key properties of 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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?
9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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 has a molecular weight of 1230.64 g/mol, XLogP of 2.70, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(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 is sourced from PubChem (CID 154699983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).