[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate

C66H115N11O15 — CID 73353592

IUPAC[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate
SMILESC/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)C(OC(C)=O)C(=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/C66H115N11O15/c1-27-29-30-41(15)54(91-44(18)78)53-58(83)69-46(28-2)60(85)77(26)66(92-45(19)79)65(90)72(21)48(32-36(5)6)57(82)70-51(39(11)12)63(88)71(20)47(31-35(3)4)56(81)67-42(16)55(80)68-43(17)59(84)73(22)49(33-37(7)8)61(86)74(23)50(34-38(9)10)62(87)75(24)52(40(13)14)64(89)76(53)25/h27,29,35-43,46-54,66H,28,30-34H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t41-,42+,43-,46+,47+,48+,49+,50+,51+,52+,53+,54-,66?/m1/s1
InChIKeyNMRXMLVPIYHOHN-NFOURVTGSA-N
MW1302.71 g/mol
LogP3.73
Rot. Bonds17

About [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate

[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate (PubChem CID 73353592) has the molecular formula C66H115N11O15 and a molecular weight of 1302.71 g/mol. Its IUPAC name is [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate.

Molecular Properties

Compound Name[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate
PubChem CID73353592
Molecular FormulaC66H115N11O15
Molecular Weight1302.71 g/mol
Exact Mass1301.86
IUPAC Name[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate
SMILESC/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)C(OC(C)=O)C(=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/C66H115N11O15/c1-27-29-30-41(15)54(91-44(18)78)53-58(83)69-46(28-2)60(85)77(26)66(92-45(19)79)65(90)72(21)48(32-36(5)6)57(82)70-51(39(11)12)63(88)71(20)47(31-35(3)4)56(81)67-42(16)55(80)68-43(17)59(84)73(22)49(33-37(7)8)61(86)74(23)50(34-38(9)10)62(87)75(24)52(40(13)14)64(89)76(53)25/h27,29,35-43,46-54,66H,28,30-34H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t41-,42+,43-,46+,47+,48+,49+,50+,51+,52+,53+,54-,66?/m1/s1
InChIKeyNMRXMLVPIYHOHN-NFOURVTGSA-N
XLogP3.73
TPSA311.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.71
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate?
The IUPAC name of [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate (CID 73353592) is [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate.
What is the SMILES notation for [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate?
The canonical SMILES for [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)C(OC(C)=O)C(=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 [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate?
The InChIKey is NMRXMLVPIYHOHN-NFOURVTGSA-N. The full InChI is InChI=1S/C66H115N11O15/c1-27-29-30-41(15)54(91-44(18)78)53-58(83)69-46(28-2)60(85)77(26)66(92-45(19)79)65(90)72(21)48(32-36(5)6)57(82)70-51(39(11)12)63(88)71(20)47(31-35(3)4)56(81)67-42(16)55(80)68-43(17)59(84)73(22)49(33-37(7)8)61(86)74(23)50(34-38(9)10)62(87)75(24)52(40(13)14)64(89)76(53)25/h27,29,35-43,46-54,66H,28,30-34H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t41-,42+,43-,46+,47+,48+,49+,50+,51+,52+,53+,54-,66?/m1/s1.
What are the key properties of [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate?
[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate has a molecular weight of 1302.71 g/mol, XLogP of 3.73, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-29-[(E,1R,2R)-1-acetyloxy-2-methylhex-4-enyl]-32-ethyl-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl] acetate is sourced from PubChem (CID 73353592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).