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

C41H63N3O4 — CID 162825568

IUPAC2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine
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]1CC[C@H](C/N=C(\N)NCCc2cccc(O)c2)C1
InChIInChI=1S/C41H63N3O4/c1-27-22-40(17-11-29(23-40)12-18-41(47)15-5-8-33(46)24-41)36-39(3,48-36)16-13-35-34(27)25-38(35,2)31-10-9-30(20-31)26-44-37(42)43-19-14-28-6-4-7-32(45)21-28/h4,6-7,21,29-31,33-36,45-47H,1,5,8-20,22-26H2,2-3H3,(H3,42,43,44)/t29-,30+,31-,33+,34-,35-,36-,38-,39-,40-,41+/m1/s1
InChIKeyMTUZPTPFERTZOI-HHTHEZRDSA-N
MW661.97 g/mol
LogP7.03
Rot. Bonds9

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

2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine (PubChem CID 162825568) has the molecular formula C41H63N3O4 and a molecular weight of 661.97 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine
PubChem CID162825568
Molecular FormulaC41H63N3O4
Molecular Weight661.97 g/mol
Exact Mass661.48
IUPAC Name2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine
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]1CC[C@H](C/N=C(\N)NCCc2cccc(O)c2)C1
InChIInChI=1S/C41H63N3O4/c1-27-22-40(17-11-29(23-40)12-18-41(47)15-5-8-33(46)24-41)36-39(3,48-36)16-13-35-34(27)25-38(35,2)31-10-9-30(20-31)26-44-37(42)43-19-14-28-6-4-7-32(45)21-28/h4,6-7,21,29-31,33-36,45-47H,1,5,8-20,22-26H2,2-3H3,(H3,42,43,44)/t29-,30+,31-,33+,34-,35-,36-,38-,39-,40-,41+/m1/s1
InChIKeyMTUZPTPFERTZOI-HHTHEZRDSA-N
XLogP7.03
TPSA123.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.97
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine (CID 162825568) is 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine 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]1CC[C@H](C/N=C(\N)NCCc2cccc(O)c2)C1.
What is the InChIKey of 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine?
The InChIKey is MTUZPTPFERTZOI-HHTHEZRDSA-N. The full InChI is InChI=1S/C41H63N3O4/c1-27-22-40(17-11-29(23-40)12-18-41(47)15-5-8-33(46)24-41)36-39(3,48-36)16-13-35-34(27)25-38(35,2)31-10-9-30(20-31)26-44-37(42)43-19-14-28-6-4-7-32(45)21-28/h4,6-7,21,29-31,33-36,45-47H,1,5,8-20,22-26H2,2-3H3,(H3,42,43,44)/t29-,30+,31-,33+,34-,35-,36-,38-,39-,40-,41+/m1/s1.
What are the key properties of 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine?
2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine has a molecular weight of 661.97 g/mol, XLogP of 7.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[(1R,3'R,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-1-[2-(3-hydroxyphenyl)ethyl]guanidine is sourced from PubChem (CID 162825568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).