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

C64H76N4O6 — CID 163183176

IUPAC17,30,40-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
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C2(CCCC2)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3CC1C2
InChIInChI=1S/C64H76N4O6/c1-4-10-56-47-28-50(27-44-17-20-55(43-11-6-5-7-12-43)57-36-61(73)62(74-3)32-45(57)16-19-53(69)35-60(72)58(44)31-47)64(22-8-9-23-64)49-21-24-66-63(33-49)68-51-18-15-42-14-13-41(25-46(42)29-51)26-54(70)39-65-37-40(2)48-30-52(67-38-48)34-59(56)71/h5-7,11-15,18,21,25,29-30,32-33,36,38,40,44,47,50,54-56,58-59,65-68,70-71,73H,4,8-10,16,19,22-24,26-28,31,34-35,37,39H2,1-3H3
InChIKeyZYQPTDGMBQXRAG-UHFFFAOYSA-N
MW997.33 g/mol
LogP10.81
Rot. Bonds4

About 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

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 (PubChem CID 163183176) has the molecular formula C64H76N4O6 and a molecular weight of 997.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,30,40-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
PubChem CID163183176
Molecular FormulaC64H76N4O6
Molecular Weight997.33 g/mol
Exact Mass996.58
IUPAC Name17,30,40-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
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C2(CCCC2)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3CC1C2
InChIInChI=1S/C64H76N4O6/c1-4-10-56-47-28-50(27-44-17-20-55(43-11-6-5-7-12-43)57-36-61(73)62(74-3)32-45(57)16-19-53(69)35-60(72)58(44)31-47)64(22-8-9-23-64)49-21-24-66-63(33-49)68-51-18-15-42-14-13-41(25-46(42)29-51)26-54(70)39-65-37-40(2)48-30-52(67-38-48)34-59(56)71/h5-7,11-15,18,21,25,29-30,32-33,36,38,40,44,47,50,54-56,58-59,65-68,70-71,73H,4,8-10,16,19,22-24,26-28,31,34-35,37,39H2,1-3H3
InChIKeyZYQPTDGMBQXRAG-UHFFFAOYSA-N
XLogP10.81
TPSA155.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.33
LogP ≤ 510.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C2(CCCC2)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3CC1C2.
What is the InChIKey of 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?
The InChIKey is ZYQPTDGMBQXRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N4O6/c1-4-10-56-47-28-50(27-44-17-20-55(43-11-6-5-7-12-43)57-36-61(73)62(74-3)32-45(57)16-19-53(69)35-60(72)58(44)31-47)64(22-8-9-23-64)49-21-24-66-63(33-49)68-51-18-15-42-14-13-41(25-46(42)29-51)26-54(70)39-65-37-40(2)48-30-52(67-38-48)34-59(56)71/h5-7,11-15,18,21,25,29-30,32-33,36,38,40,44,47,50,54-56,58-59,65-68,70-71,73H,4,8-10,16,19,22-24,26-28,31,34-35,37,39H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 997.33 g/mol, XLogP of 10.81, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163183176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).