2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine

C39H48N4O3 — CID 162828591

IUPAC2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine
SMILESC/N=C(\N)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24C2C=CCC5(O)C6CC(O)C(O)(C1)C6C4CCC25)CCCC3
InChIInChI=1S/C39H48N4O3/c1-41-35(40)43-26-11-10-24-20-36(14-4-5-15-36)21-25(18-27-17-23-7-2-3-9-32(23)42-27)39(24)29-8-6-16-37(45)28(29)12-13-30(39)34-31(37)19-33(44)38(34,46)22-26/h2-3,6-9,17,21,24,26,28-31,33-34,42,44-46H,4-5,12-16,18-20,22H2,1H3,(H3,40,41,43)
InChIKeyZUMIFUWRLCCQGY-UHFFFAOYSA-N
MW620.84 g/mol
LogP4.59
Rot. Bonds3

About 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine

2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine (PubChem CID 162828591) has the molecular formula C39H48N4O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine
PubChem CID162828591
Molecular FormulaC39H48N4O3
Molecular Weight620.84 g/mol
Exact Mass620.37
IUPAC Name2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine
SMILESC/N=C(\N)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24C2C=CCC5(O)C6CC(O)C(O)(C1)C6C4CCC25)CCCC3
InChIInChI=1S/C39H48N4O3/c1-41-35(40)43-26-11-10-24-20-36(14-4-5-15-36)21-25(18-27-17-23-7-2-3-9-32(23)42-27)39(24)29-8-6-16-37(45)28(29)12-13-30(39)34-31(37)19-33(44)38(34,46)22-26/h2-3,6-9,17,21,24,26,28-31,33-34,42,44-46H,4-5,12-16,18-20,22H2,1H3,(H3,40,41,43)
InChIKeyZUMIFUWRLCCQGY-UHFFFAOYSA-N
XLogP4.59
TPSA126.89 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine?
The IUPAC name of 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine (CID 162828591) is 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine?
The canonical SMILES for 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine is C/N=C(\N)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24C2C=CCC5(O)C6CC(O)C(O)(C1)C6C4CCC25)CCCC3.
What is the InChIKey of 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine?
The InChIKey is ZUMIFUWRLCCQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O3/c1-41-35(40)43-26-11-10-24-20-36(14-4-5-15-36)21-25(18-27-17-23-7-2-3-9-32(23)42-27)39(24)29-8-6-16-37(45)28(29)12-13-30(39)34-31(37)19-33(44)38(34,46)22-26/h2-3,6-9,17,21,24,26,28-31,33-34,42,44-46H,4-5,12-16,18-20,22H2,1H3,(H3,40,41,43).
What are the key properties of 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine?
2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine has a molecular weight of 620.84 g/mol, XLogP of 4.59, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)spiro[cyclopentane-1,4'-hexacyclo[14.8.0.01,6.011,15.014,20.019,24]tetracosa-2,22-dien-7-yne]-9'-yl]guanidine is sourced from PubChem (CID 162828591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).