(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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

C63H112N12O12 — CID 134128223

IUPAC(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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
SMILESC/C=C/C[C@@H](C)C(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(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](C(C)(C)CNC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O
InChIInChI=1S/C63H112N12O12/c1-26-28-29-39(13)50(76)48-54(79)67-43(27-2)59(84)70(20)42(16)58(83)75(25)51(63(17,18)33-64-19)56(81)68-47(37(9)10)62(87)71(21)44(30-34(3)4)53(78)65-40(14)52(77)66-41(15)57(82)72(22)45(31-35(5)6)60(85)73(23)46(32-36(7)8)61(86)74(24)49(38(11)12)55(80)69-48/h26,28,34-49,51,64H,27,29-33H2,1-25H3,(H,65,78)(H,66,77)(H,67,79)(H,68,81)(H,69,80)/b28-26+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,51-/m1/s1
InChIKeyISIOYCQFEABEMG-AOZTYURUSA-N
MW1229.66 g/mol
LogP2.72
Rot. Bonds16

About (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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

(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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 (PubChem CID 134128223) has the molecular formula C63H112N12O12 and a molecular weight of 1229.66 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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
PubChem CID134128223
Molecular FormulaC63H112N12O12
Molecular Weight1229.66 g/mol
Exact Mass1228.85
IUPAC Name(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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
SMILESC/C=C/C[C@@H](C)C(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(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](C(C)(C)CNC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O
InChIInChI=1S/C63H112N12O12/c1-26-28-29-39(13)50(76)48-54(79)67-43(27-2)59(84)70(20)42(16)58(83)75(25)51(63(17,18)33-64-19)56(81)68-47(37(9)10)62(87)71(21)44(30-34(3)4)53(78)65-40(14)52(77)66-41(15)57(82)72(22)45(31-35(5)6)60(85)73(23)46(32-36(7)8)61(86)74(24)49(38(11)12)55(80)69-48/h26,28,34-49,51,64H,27,29-33H2,1-25H3,(H,65,78)(H,66,77)(H,67,79)(H,68,81)(H,69,80)/b28-26+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,51-/m1/s1
InChIKeyISIOYCQFEABEMG-AOZTYURUSA-N
XLogP2.72
TPSA296.46 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.66
LogP ≤ 52.72
H-Bond Donors ≤ 56
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 (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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?
The IUPAC name of (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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 134128223) is (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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.
What is the SMILES notation for (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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?
The canonical SMILES for (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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 is C/C=C/C[C@@H](C)C(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(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](C(C)(C)CNC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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?
The InChIKey is ISIOYCQFEABEMG-AOZTYURUSA-N. The full InChI is InChI=1S/C63H112N12O12/c1-26-28-29-39(13)50(76)48-54(79)67-43(27-2)59(84)70(20)42(16)58(83)75(25)51(63(17,18)33-64-19)56(81)68-47(37(9)10)62(87)71(21)44(30-34(3)4)53(78)65-40(14)52(77)66-41(15)57(82)72(22)45(31-35(5)6)60(85)73(23)46(32-36(7)8)61(86)74(24)49(38(11)12)55(80)69-48/h26,28,34-49,51,64H,27,29-33H2,1-25H3,(H,65,78)(H,66,77)(H,67,79)(H,68,81)(H,69,80)/b28-26+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,51-/m1/s1.
What are the key properties of (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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?
(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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 has a molecular weight of 1229.66 g/mol, XLogP of 2.72, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-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 is sourced from PubChem (CID 134128223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).