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

About 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

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 (PubChem CID 163132897) has the molecular formula C65H80N4O8 and a molecular weight of 1045.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	163132897
Molecular Formula	C65H80N4O8
Molecular Weight	1045.37 g/mol
Exact Mass	1044.60
IUPAC Name	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
SMILES	CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)CC2CC3C#CC(c4ccccc4CCC(C)C)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChI	InChI=1S/C65H80N4O8/c1-6-9-53-47-26-41(25-44-17-20-54(52-11-8-7-10-42(52)13-12-38(2)3)55-34-60(73)61(77-5)31-45(55)18-21-58(71)65(76)64(75)56(44)30-47)24-40-22-23-67-62(27-40)69-49-19-16-43-14-15-46(63(74)57(43)32-49)29-51(70)37-66-35-39(4)48-28-50(68-36-48)33-59(53)72/h7-8,10-11,14-16,19,22,27-28,31-32,34,36,38-39,41,44,47,51,53-54,56,59,65-70,72-74,76H,6,9,12-13,18,21,23-26,29-30,33,35,37H2,1-5H3
InChIKey	GVHGCBXPXVJVDG-UHFFFAOYSA-N
XLogP	9.91
TPSA	196.40 Å²
H-Bond Donors	9
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.37
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)CC2CC3C#CC(c4ccccc4CCC(C)C)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2.

What is the InChIKey of 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?

The InChIKey is GVHGCBXPXVJVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80N4O8/c1-6-9-53-47-26-41(25-44-17-20-54(52-11-8-7-10-42(52)13-12-38(2)3)55-34-60(73)61(77-5)31-45(55)18-21-58(71)65(76)64(75)56(44)30-47)24-40-22-23-67-62(27-40)69-49-19-16-43-14-15-46(63(74)57(43)32-49)29-51(70)37-66-35-39(4)48-28-50(68-36-48)33-59(53)72/h7-8,10-11,14-16,19,22,27-28,31-32,34,36,38-39,41,44,47,51,53-54,56,59,65-70,72-74,76H,6,9,12-13,18,21,23-26,29-30,33,35,37H2,1-5H3.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163132897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).