2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine

C50H74N6O4S2 — CID 162829533

IUPAC2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CC2CC1CSSCN/C(=N/C)NC2N=C(N)NC1CCCc2ccc3cocc3c2C1
InChIInChI=1S/C50H74N6O4S2/c1-30-22-49(17-12-31(23-49)13-18-50(58)15-6-9-37(57)24-50)44-48(3,60-44)16-14-41-39(30)25-47(41,2)42-20-34-19-35(42)28-61-62-29-53-46(52-4)56-43(34)55-45(51)54-36-8-5-7-32-10-11-33-26-59-27-40(33)38(32)21-36/h10-11,26-27,31,34-37,39,41-44,57-58H,1,5-9,12-25,28-29H2,2-4H3,(H3,51,54,55)(H2,52,53,56)
InChIKeyCRLGRWOARSOLAO-UHFFFAOYSA-N
MW887.31 g/mol
LogP8.84
Rot. Bonds6

About 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine

2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine (PubChem CID 162829533) has the molecular formula C50H74N6O4S2 and a molecular weight of 887.31 g/mol. Its IUPAC name is 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine.

Molecular Properties

Compound Name2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine
PubChem CID162829533
Molecular FormulaC50H74N6O4S2
Molecular Weight887.31 g/mol
Exact Mass886.52
IUPAC Name2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine
SMILESC=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CC2CC1CSSCN/C(=N/C)NC2N=C(N)NC1CCCc2ccc3cocc3c2C1
InChIInChI=1S/C50H74N6O4S2/c1-30-22-49(17-12-31(23-49)13-18-50(58)15-6-9-37(57)24-50)44-48(3,60-44)16-14-41-39(30)25-47(41,2)42-20-34-19-35(42)28-61-62-29-53-46(52-4)56-43(34)55-45(51)54-36-8-5-7-32-10-11-33-26-59-27-40(33)38(32)21-36/h10-11,26-27,31,34-37,39,41-44,57-58H,1,5-9,12-25,28-29H2,2-4H3,(H3,51,54,55)(H2,52,53,56)
InChIKeyCRLGRWOARSOLAO-UHFFFAOYSA-N
XLogP8.84
TPSA152.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.31
LogP ≤ 58.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine?
The IUPAC name of 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine (CID 162829533) is 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine.
What is the SMILES notation for 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine?
The canonical SMILES for 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine is C=C1CC2(CCC(CCC3(O)CCCC(O)C3)C2)C2OC2(C)CCC2C1CC2(C)C1CC2CC1CSSCN/C(=N/C)NC2N=C(N)NC1CCCc2ccc3cocc3c2C1.
What is the InChIKey of 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine?
The InChIKey is CRLGRWOARSOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N6O4S2/c1-30-22-49(17-12-31(23-49)13-18-50(58)15-6-9-37(57)24-50)44-48(3,60-44)16-14-41-39(30)25-47(41,2)42-20-34-19-35(42)28-61-62-29-53-46(52-4)56-43(34)55-45(51)54-36-8-5-7-32-10-11-33-26-59-27-40(33)38(32)21-36/h10-11,26-27,31,34-37,39,41-44,57-58H,1,5-9,12-25,28-29H2,2-4H3,(H3,51,54,55)(H2,52,53,56).
What are the key properties of 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine?
2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine has a molecular weight of 887.31 g/mol, XLogP of 8.84, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine is sourced from PubChem (CID 162829533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).