[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate

C98H154N14O49 — CID 177465705

IUPAC[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate
SMILESCCCNC(=O)NCC1OC2OC3C(CNC(=O)NCCC)OC(OC4C(CNC(=O)NCCC)OC(OC5C(CNC(=O)NCCC)OC(OC6C(CNC(=O)NCCC)OC(OC7C(CNC(=O)NCCC)OC(OC8C(CNC(=O)NCCC)OC(OC1C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C8OC(C)=O)C(OC(C)=O)C7OC(C)=O)C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O
InChIInChI=1S/C98H154N14O49/c1-22-29-99-92(127)106-36-57-64-71(134-43(8)113)78(141-50(15)120)85(148-57)156-65-58(37-107-93(128)100-30-23-2)150-87(80(143-52(17)122)72(65)135-44(9)114)158-67-60(39-109-95(130)102-32-25-4)152-89(82(145-54(19)124)74(67)137-46(11)116)160-69-62(41-111-97(132)104-34-27-6)154-91(84(147-56(21)126)76(69)139-48(13)118)161-70-63(42-112-98(133)105-35-28-7)153-90(83(146-55(20)125)77(70)140-49(14)119)159-68-61(40-110-96(131)103-33-26-5)151-88(81(144-53(18)123)75(68)138-47(12)117)157-66-59(38-108-94(129)101-31-24-3)149-86(155-64)79(142-51(16)121)73(66)136-45(10)115/h57-91H,22-42H2,1-21H3,(H2,99,106,127)(H2,100,107,128)(H2,101,108,129)(H2,102,109,130)(H2,103,110,131)(H2,104,111,132)(H2,105,112,133)
InChIKeyDRFJSAKUHPAMHS-UHFFFAOYSA-N
MW2312.36 g/mol
LogP-2.22
Rot. Bonds42

About [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate

[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate (PubChem CID 177465705) has the molecular formula C98H154N14O49 and a molecular weight of 2312.36 g/mol. Its IUPAC name is [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate.

Molecular Properties

Compound Name[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate
PubChem CID177465705
Molecular FormulaC98H154N14O49
Molecular Weight2312.36 g/mol
Exact Mass2311.00
IUPAC Name[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate
SMILESCCCNC(=O)NCC1OC2OC3C(CNC(=O)NCCC)OC(OC4C(CNC(=O)NCCC)OC(OC5C(CNC(=O)NCCC)OC(OC6C(CNC(=O)NCCC)OC(OC7C(CNC(=O)NCCC)OC(OC8C(CNC(=O)NCCC)OC(OC1C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C8OC(C)=O)C(OC(C)=O)C7OC(C)=O)C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O
InChIInChI=1S/C98H154N14O49/c1-22-29-99-92(127)106-36-57-64-71(134-43(8)113)78(141-50(15)120)85(148-57)156-65-58(37-107-93(128)100-30-23-2)150-87(80(143-52(17)122)72(65)135-44(9)114)158-67-60(39-109-95(130)102-32-25-4)152-89(82(145-54(19)124)74(67)137-46(11)116)160-69-62(41-111-97(132)104-34-27-6)154-91(84(147-56(21)126)76(69)139-48(13)118)161-70-63(42-112-98(133)105-35-28-7)153-90(83(146-55(20)125)77(70)140-49(14)119)159-68-61(40-110-96(131)103-33-26-5)151-88(81(144-53(18)123)75(68)138-47(12)117)157-66-59(38-108-94(129)101-31-24-3)149-86(155-64)79(142-51(16)121)73(66)136-45(10)115/h57-91H,22-42H2,1-21H3,(H2,99,106,127)(H2,100,107,128)(H2,101,108,129)(H2,102,109,130)(H2,103,110,131)(H2,104,111,132)(H2,105,112,133)
InChIKeyDRFJSAKUHPAMHS-UHFFFAOYSA-N
XLogP-2.22
TPSA785.33 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds42
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.36
LogP ≤ 5-2.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate with MolForge

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Related Compounds

[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 172907884
[(1S,2S,3S,4R,5S)-3,4,7-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 170851468
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-10,15,20,25-tetrakis(acetyloxymethyl)-30-(prop-2-enoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
CID 50917667
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] propanoate
CID 177477701
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecaacetyloxy-10,15,20,25,30,35,40-heptakis(acetyloxymethyl)-55-prop-2-ynoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl acetate
CID 71528679
[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate
CID 167273251
[(1R,3S,6R,8S,11R,13S,16R,18S,21R,23R,26R,28R,31R,33S,36S,38S,40S,42R,44R,46S,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-5,15,20,30-tetrakis(acetyloxymethyl)-10,25-bis(azidomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-35-yl]methyl acetate
CID 88892401
1-[(3-hydroxycyclopentyl)methyl]-3-propylurea
CID 103207904
2-methyl-N-propyl-1,3-dioxane-5-carboxamide
CID 141007817
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Frequently Asked Questions

What is the IUPAC name of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?
The IUPAC name of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate (CID 177465705) is [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate.
What is the SMILES notation for [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?
The canonical SMILES for [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate is CCCNC(=O)NCC1OC2OC3C(CNC(=O)NCCC)OC(OC4C(CNC(=O)NCCC)OC(OC5C(CNC(=O)NCCC)OC(OC6C(CNC(=O)NCCC)OC(OC7C(CNC(=O)NCCC)OC(OC8C(CNC(=O)NCCC)OC(OC1C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C8OC(C)=O)C(OC(C)=O)C7OC(C)=O)C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O.
What is the InChIKey of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?
The InChIKey is DRFJSAKUHPAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H154N14O49/c1-22-29-99-92(127)106-36-57-64-71(134-43(8)113)78(141-50(15)120)85(148-57)156-65-58(37-107-93(128)100-30-23-2)150-87(80(143-52(17)122)72(65)135-44(9)114)158-67-60(39-109-95(130)102-32-25-4)152-89(82(145-54(19)124)74(67)137-46(11)116)160-69-62(41-111-97(132)104-34-27-6)154-91(84(147-56(21)126)76(69)139-48(13)118)161-70-63(42-112-98(133)105-35-28-7)153-90(83(146-55(20)125)77(70)140-49(14)119)159-68-61(40-110-96(131)103-33-26-5)151-88(81(144-53(18)123)75(68)138-47(12)117)157-66-59(38-108-94(129)101-31-24-3)149-86(155-64)79(142-51(16)121)73(66)136-45(10)115/h57-91H,22-42H2,1-21H3,(H2,99,106,127)(H2,100,107,128)(H2,101,108,129)(H2,102,109,130)(H2,103,110,131)(H2,104,111,132)(H2,105,112,133).
What are the key properties of [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate?
[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate has a molecular weight of 2312.36 g/mol, XLogP of -2.22, 42 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis[(propylcarbamoylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate is sourced from PubChem (CID 177465705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).