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

C67H82N4O9 — CID 163146568

IUPAC17,24,30,40,50-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
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)CC2CC3C#CC(c4ccccc4C4CCCC(CO)C4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C67H82N4O9/c1-4-8-54-48-26-42(23-40-21-22-69-64(27-40)71-50-18-15-43-13-14-47(65(77)59(43)32-50)29-52(73)37-68-35-39(2)49-28-51(70-36-49)33-61(54)75)25-45-16-19-56(55-12-6-5-11-53(55)44-10-7-9-41(24-44)38-72)57-34-62(76)63(80-3)31-46(57)17-20-60(74)67(79)66(78)58(45)30-48/h5-6,11-15,18,21,27-28,31-32,34,36,39,41-42,44-45,48,52,54,56,58,61,67-73,75-77,79H,4,7-10,17,20,22-26,29-30,33,35,37-38H2,1-3H3
InChIKeyLUYHKCXWELAYNN-UHFFFAOYSA-N
MW1087.41 g/mol
LogP9.59
Rot. Bonds6

About 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

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 (PubChem CID 163146568) has the molecular formula C67H82N4O9 and a molecular weight of 1087.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,24,30,40,50-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
PubChem CID163146568
Molecular FormulaC67H82N4O9
Molecular Weight1087.41 g/mol
Exact Mass1086.61
IUPAC Name17,24,30,40,50-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
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)CC2CC3C#CC(c4ccccc4C4CCCC(CO)C4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C67H82N4O9/c1-4-8-54-48-26-42(23-40-21-22-69-64(27-40)71-50-18-15-43-13-14-47(65(77)59(43)32-50)29-52(73)37-68-35-39(2)49-28-51(70-36-49)33-61(54)75)25-45-16-19-56(55-12-6-5-11-53(55)44-10-7-9-41(24-44)38-72)57-34-62(76)63(80-3)31-46(57)17-20-60(74)67(79)66(78)58(45)30-48/h5-6,11-15,18,21,27-28,31-32,34,36,39,41-42,44-45,48,52,54,56,58,61,67-73,75-77,79H,4,7-10,17,20,22-26,29-30,33,35,37-38H2,1-3H3
InChIKeyLUYHKCXWELAYNN-UHFFFAOYSA-N
XLogP9.59
TPSA216.63 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.41
LogP ≤ 59.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 17,24,30,40,50-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 with MolForge

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Related Compounds

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
(9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]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(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
CID 163140332
(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
(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
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
47-benzyl-17,24,30,40,50-pentahydroxy-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(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione
CID 163141285
(9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione
CID 163179597
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
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
26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[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-43,1'-cyclohexane]-32,34-dione
CID 163132132
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 17,24,30,40,50-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)CC2CC3C#CC(c4ccccc4C4CCCC(CO)C4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2.
What is the InChIKey of 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?
The InChIKey is LUYHKCXWELAYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H82N4O9/c1-4-8-54-48-26-42(23-40-21-22-69-64(27-40)71-50-18-15-43-13-14-47(65(77)59(43)32-50)29-52(73)37-68-35-39(2)49-28-51(70-36-49)33-61(54)75)25-45-16-19-56(55-12-6-5-11-53(55)44-10-7-9-41(24-44)38-72)57-34-62(76)63(80-3)31-46(57)17-20-60(74)67(79)66(78)58(45)30-48/h5-6,11-15,18,21,27-28,31-32,34,36,39,41-42,44-45,48,52,54,56,58,61,67-73,75-77,79H,4,7-10,17,20,22-26,29-30,33,35,37-38H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1087.41 g/mol, XLogP of 9.59, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163146568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).