1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine

C43H68N6O4 — CID 162832447

IUPAC1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H](C(N/C(N)=N/C)N/C(N)=N/C)C[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C43H68N6O4/c1-26-22-42(17-12-28(23-42)13-18-43(52)15-6-7-32(51)24-43)37-41(3,53-37)16-14-34-33(26)25-40(34,2)35-21-30(36(48-38(44)46-4)49-39(45)47-5)20-29(35)19-27-8-10-31(50)11-9-27/h8-11,28-30,32-37,50-52H,1,6-7,12-25H2,2-5H3,(H3,44,46,48)(H3,45,47,49)/t28-,29-,30-,32-,33+,34+,35-,37+,40-,41+,42+,43+/m0/s1
InChIKeyCPDOYQWAKKIVTL-OGHZFAIFSA-N
MW733.06 g/mol
LogP5.74
Rot. Bonds9

About 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine

1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine (PubChem CID 162832447) has the molecular formula C43H68N6O4 and a molecular weight of 733.06 g/mol. Its IUPAC name is 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine
PubChem CID162832447
Molecular FormulaC43H68N6O4
Molecular Weight733.06 g/mol
Exact Mass732.53
IUPAC Name1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H](C(N/C(N)=N/C)N/C(N)=N/C)C[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C43H68N6O4/c1-26-22-42(17-12-28(23-42)13-18-43(52)15-6-7-32(51)24-43)37-41(3,53-37)16-14-34-33(26)25-40(34,2)35-21-30(36(48-38(44)46-4)49-39(45)47-5)20-29(35)19-27-8-10-31(50)11-9-27/h8-11,28-30,32-37,50-52H,1,6-7,12-25H2,2-5H3,(H3,44,46,48)(H3,45,47,49)/t28-,29-,30-,32-,33+,34+,35-,37+,40-,41+,42+,43+/m0/s1
InChIKeyCPDOYQWAKKIVTL-OGHZFAIFSA-N
XLogP5.74
TPSA174.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 55.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine?
The IUPAC name of 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine (CID 162832447) is 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine is C=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H](C(N/C(N)=N/C)N/C(N)=N/C)C[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine?
The InChIKey is CPDOYQWAKKIVTL-OGHZFAIFSA-N. The full InChI is InChI=1S/C43H68N6O4/c1-26-22-42(17-12-28(23-42)13-18-43(52)15-6-7-32(51)24-43)37-41(3,53-37)16-14-34-33(26)25-40(34,2)35-21-30(36(48-38(44)46-4)49-39(45)47-5)20-29(35)19-27-8-10-31(50)11-9-27/h8-11,28-30,32-37,50-52H,1,6-7,12-25H2,2-5H3,(H3,44,46,48)(H3,45,47,49)/t28-,29-,30-,32-,33+,34+,35-,37+,40-,41+,42+,43+/m0/s1.
What are the key properties of 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine?
1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine has a molecular weight of 733.06 g/mol, XLogP of 5.74, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S,4R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-4-[(4-hydroxyphenyl)methyl]cyclopentyl]-[(N'-methylcarbamimidoyl)amino]methyl]-2-methylguanidine is sourced from PubChem (CID 162832447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).