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

C72H84N4O8 — CID 163141285

IUPAC47-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
SMILESCCCC1C2CC(CC3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCCCC3)C1O)CC1C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C1C2
InChIInChI=1S/C72H84N4O8/c1-4-14-58-53-32-47(31-49-21-23-57(48-17-10-6-11-18-48)59-40-64(79)65(84-3)37-51(59)22-24-63(78)70(82)69(81)60(49)36-53)29-46-25-28-74-67(33-46)76-62-39-61-50(34-54(62)30-45-15-8-5-9-16-45)19-20-52(68(61)80)35-56(77)43-73-41-44(2)55-38-66(75-42-55)72(71(58)83)26-12-7-13-27-72/h5-6,8-11,15-20,25,33-34,37-40,42,44,47,49,53,56-58,60,70-71,73-77,79-80,82-83H,4,7,12-14,22,24,26-32,35-36,41,43H2,1-3H3
InChIKeyJVYJTWJCXZDNGX-UHFFFAOYSA-N
MW1133.48 g/mol
LogP11.57
Rot. Bonds6

About 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

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 (PubChem CID 163141285) has the molecular formula C72H84N4O8 and a molecular weight of 1133.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name47-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
PubChem CID163141285
Molecular FormulaC72H84N4O8
Molecular Weight1133.48 g/mol
Exact Mass1132.63
IUPAC Name47-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
SMILESCCCC1C2CC(CC3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCCCC3)C1O)CC1C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C1C2
InChIInChI=1S/C72H84N4O8/c1-4-14-58-53-32-47(31-49-21-23-57(48-17-10-6-11-18-48)59-40-64(79)65(84-3)37-51(59)22-24-63(78)70(82)69(81)60(49)36-53)29-46-25-28-74-67(33-46)76-62-39-61-50(34-54(62)30-45-15-8-5-9-16-45)19-20-52(68(61)80)35-56(77)43-73-41-44(2)55-38-66(75-42-55)72(71(58)83)26-12-7-13-27-72/h5-6,8-11,15-20,25,33-34,37-40,42,44,47,49,53,56-58,60,70-71,73-77,79-80,82-83H,4,7,12-14,22,24,26-32,35-36,41,43H2,1-3H3
InChIKeyJVYJTWJCXZDNGX-UHFFFAOYSA-N
XLogP11.57
TPSA196.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.48
LogP ≤ 511.57
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 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 with MolForge

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Related Compounds

57-benzyl-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenyl-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(57),3(64),6,15,17,19,42(61),44,52(60),53,55,58-dodecaen-12,34-diyne-23,25-dione
CID 163163193
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
(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
(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
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,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-[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
CID 163137591
CID 163137591
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
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-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
(8S,9R,12S,13R,14R,16S,23S,33S,35R,36S,38S,40S,41S,42R,48S,52R)-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 163128027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1C2CC(CC3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCCCC3)C1O)CC1C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C1C2.
What is the InChIKey of 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?
The InChIKey is JVYJTWJCXZDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84N4O8/c1-4-14-58-53-32-47(31-49-21-23-57(48-17-10-6-11-18-48)59-40-64(79)65(84-3)37-51(59)22-24-63(78)70(82)69(81)60(49)36-53)29-46-25-28-74-67(33-46)76-62-39-61-50(34-54(62)30-45-15-8-5-9-16-45)19-20-52(68(61)80)35-56(77)43-73-41-44(2)55-38-66(75-42-55)72(71(58)83)26-12-7-13-27-72/h5-6,8-11,15-20,25,33-34,37-40,42,44,47,49,53,56-58,60,70-71,73-77,79-80,82-83H,4,7,12-14,22,24,26-32,35-36,41,43H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1133.48 g/mol, XLogP of 11.57, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163141285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).