2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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

C49H61N5O3 — CID 162831151

IUPAC2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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
SMILESN/C(=N\C1CCCCC1)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24C2C=CCC5(O)C6CC(O)C(O)(C1)C6C4CCC25)CCC(Cc1ccc[nH]1)C3
InChIInChI=1S/C49H61N5O3/c50-45(53-34-9-2-1-3-10-34)54-36-15-14-32-27-46(20-18-30(26-46)22-35-11-7-21-51-35)28-33(24-37-23-31-8-4-5-13-42(31)52-37)49(32)39-12-6-19-47(56)38(39)16-17-40(49)44-41(47)25-43(55)48(44,57)29-36/h4-8,11-13,21,23,28,30,32,34,36,38-41,43-44,51-52,55-57H,1-3,9-10,16-20,22,24-27,29H2,(H3,50,53,54)
InChIKeyAYJXUTVTPIVQKA-UHFFFAOYSA-N
MW768.06 g/mol
LogP7.09
Rot. Bonds6

About 2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 162831151) has the molecular formula C49H61N5O3 and a molecular weight of 768.06 g/mol. Its IUPAC name is 2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 CID162831151
Molecular FormulaC49H61N5O3
Molecular Weight768.06 g/mol
Exact Mass767.48
IUPAC Name2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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
SMILESN/C(=N\C1CCCCC1)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24C2C=CCC5(O)C6CC(O)C(O)(C1)C6C4CCC25)CCC(Cc1ccc[nH]1)C3
InChIInChI=1S/C49H61N5O3/c50-45(53-34-9-2-1-3-10-34)54-36-15-14-32-27-46(20-18-30(26-46)22-35-11-7-21-51-35)28-33(24-37-23-31-8-4-5-13-42(31)52-37)49(32)39-12-6-19-47(56)38(39)16-17-40(49)44-41(47)25-43(55)48(44,57)29-36/h4-8,11-13,21,23,28,30,32,34,36,38-41,43-44,51-52,55-57H,1-3,9-10,16-20,22,24-27,29H2,(H3,50,53,54)
InChIKeyAYJXUTVTPIVQKA-UHFFFAOYSA-N
XLogP7.09
TPSA142.68 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 57.09
H-Bond Donors ≤ 57
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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 162831151) is 2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 N/C(=N\C1CCCCC1)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24C2C=CCC5(O)C6CC(O)C(O)(C1)C6C4CCC25)CCC(Cc1ccc[nH]1)C3.
What is the InChIKey of 2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 AYJXUTVTPIVQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N5O3/c50-45(53-34-9-2-1-3-10-34)54-36-15-14-32-27-46(20-18-30(26-46)22-35-11-7-21-51-35)28-33(24-37-23-31-8-4-5-13-42(31)52-37)49(32)39-12-6-19-47(56)38(39)16-17-40(49)44-41(47)25-43(55)48(44,57)29-36/h4-8,11-13,21,23,28,30,32,34,36,38-41,43-44,51-52,55-57H,1-3,9-10,16-20,22,24-27,29H2,(H3,50,53,54).
What are the key properties of 2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 768.06 g/mol, XLogP of 7.09, 6 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[11',12',20'-trihydroxy-2'-(1H-indol-2-ylmethyl)-3-(1H-pyrrol-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 162831151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).