17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione

C68H86N4O8 — CID 163172698

IUPAC17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4CCC(C)C)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C68H86N4O8/c1-6-10-58-51-30-50(29-46-19-22-59(57-12-8-7-11-45(57)16-14-41(2)3)60-37-64(77)65(80-5)34-47(60)20-23-62(75)68(79)67(78)61(46)33-51)56(13-9-26-73)48-24-25-70-66(35-48)72-53-21-18-44-17-15-43(27-49(44)31-53)28-55(74)40-69-38-42(4)52-32-54(71-39-52)36-63(58)76/h7-8,11-12,15,17-18,21,24,27,31-32,34-35,37,39,41-42,46,50-51,55-56,58-59,61,63,68-74,76-77,79H,6,9-10,13-14,16,20,23,25-26,28-30,33,36,38,40H2,1-5H3
InChIKeyWAGVSRDHLDDXRQ-UHFFFAOYSA-N
MW1087.46 g/mol
LogP10.20
Rot. Bonds10

About 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione

17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione (PubChem CID 163172698) has the molecular formula C68H86N4O8 and a molecular weight of 1087.46 g/mol. Its IUPAC name is 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione.

Molecular Properties

Compound Name17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
PubChem CID163172698
Molecular FormulaC68H86N4O8
Molecular Weight1087.46 g/mol
Exact Mass1086.64
IUPAC Name17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4CCC(C)C)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C68H86N4O8/c1-6-10-58-51-30-50(29-46-19-22-59(57-12-8-7-11-45(57)16-14-41(2)3)60-37-64(77)65(80-5)34-47(60)20-23-62(75)68(79)67(78)61(46)33-51)56(13-9-26-73)48-24-25-70-66(35-48)72-53-21-18-44-17-15-43(27-49(44)31-53)28-55(74)40-69-38-42(4)52-32-54(71-39-52)36-63(58)76/h7-8,11-12,15,17-18,21,24,27,31-32,34-35,37,39,41-42,46,50-51,55-56,58-59,61,63,68-74,76-77,79H,6,9-10,13-14,16,20,23,25-26,28-30,33,36,38,40H2,1-5H3
InChIKeyWAGVSRDHLDDXRQ-UHFFFAOYSA-N
XLogP10.20
TPSA196.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.46
LogP ≤ 510.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione with MolForge

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Related Compounds

17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
CID 163169252
17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
CID 163123346
17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
CID 163133119
17,24,30,40,50-pentahydroxy-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
CID 163132897
47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
CID 163176388
17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-8,1'-cyclopentane]-23,25-dione
CID 163176509
17,30,40-trihydroxy-18-methoxy-36-methyl-14-phenyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-8,1'-cyclopentane]-23,25-dione
CID 163183176
17,24,30,40,50-pentahydroxy-14-[2-[3-(hydroxymethyl)cyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
CID 163146568
(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione
CID 163147442
(9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione
CID 163121233
59-benzyl-26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione
CID 163129159
59-benzyl-14-(dihydroxymethyl)-9,26,33,42,52,62-hexahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(59),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57,60-pentadecaen-10,65-diyne-32,34-dione
CID 163128026

Frequently Asked Questions

What is the IUPAC name of 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The IUPAC name of 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione (CID 163172698) is 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione.
What is the SMILES notation for 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The canonical SMILES for 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4CCC(C)C)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2.
What is the InChIKey of 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The InChIKey is WAGVSRDHLDDXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H86N4O8/c1-6-10-58-51-30-50(29-46-19-22-59(57-12-8-7-11-45(57)16-14-41(2)3)60-37-64(77)65(80-5)34-47(60)20-23-62(75)68(79)67(78)61(46)33-51)56(13-9-26-73)48-24-25-70-66(35-48)72-53-21-18-44-17-15-43(27-49(44)31-53)28-55(74)40-69-38-42(4)52-32-54(71-39-52)36-63(58)76/h7-8,11-12,15,17-18,21,24,27,31-32,34-35,37,39,41-42,46,50-51,55-56,58-59,61,63,68-74,76-77,79H,6,9-10,13-14,16,20,23,25-26,28-30,33,36,38,40H2,1-5H3.
What are the key properties of 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione has a molecular weight of 1087.46 g/mol, XLogP of 10.20, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17,24,30,40-tetrahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-[2-(3-methylbutyl)phenyl]-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione is sourced from PubChem (CID 163172698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).