2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine

C47H63N3O7 — CID 162823893

IUPAC2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine
SMILESCC[C@@H]1C[C@H]([C@H]2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)C[C@@H](O)[C@H](c2ccc(O)c(O[C@H]3CCCC[C@@H]3CCN=C(N)N)c2)O4)C=C[C@H]1CCO
InChIInChI=1S/C47H63N3O7/c1-5-27-19-30(11-10-28(27)15-17-51)34-20-32-22-38(53)33(18-26(2)3)21-35(32)45-43(55-4)25-41-36(44(34)45)24-39(54)46(57-41)31-12-13-37(52)42(23-31)56-40-9-7-6-8-29(40)14-16-50-47(48)49/h10-13,21-23,25-30,34,39-40,46,51-54H,5-9,14-20,24H2,1-4H3,(H4,48,49,50)/t27-,28+,29-,30-,34-,39-,40+,46+/m1/s1
InChIKeyHFFIBJNYJOWIKG-YVBIQKEDSA-N
MW782.03 g/mol
LogP7.85
Rot. Bonds13

About 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine

2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine (PubChem CID 162823893) has the molecular formula C47H63N3O7 and a molecular weight of 782.03 g/mol. Its IUPAC name is 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine
PubChem CID162823893
Molecular FormulaC47H63N3O7
Molecular Weight782.03 g/mol
Exact Mass781.47
IUPAC Name2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine
SMILESCC[C@@H]1C[C@H]([C@H]2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)C[C@@H](O)[C@H](c2ccc(O)c(O[C@H]3CCCC[C@@H]3CCN=C(N)N)c2)O4)C=C[C@H]1CCO
InChIInChI=1S/C47H63N3O7/c1-5-27-19-30(11-10-28(27)15-17-51)34-20-32-22-38(53)33(18-26(2)3)21-35(32)45-43(55-4)25-41-36(44(34)45)24-39(54)46(57-41)31-12-13-37(52)42(23-31)56-40-9-7-6-8-29(40)14-16-50-47(48)49/h10-13,21-23,25-30,34,39-40,46,51-54H,5-9,14-20,24H2,1-4H3,(H4,48,49,50)/t27-,28+,29-,30-,34-,39-,40+,46+/m1/s1
InChIKeyHFFIBJNYJOWIKG-YVBIQKEDSA-N
XLogP7.85
TPSA173.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.03
LogP ≤ 57.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?
The IUPAC name of 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine (CID 162823893) is 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine is CC[C@@H]1C[C@H]([C@H]2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)C[C@@H](O)[C@H](c2ccc(O)c(O[C@H]3CCCC[C@@H]3CCN=C(N)N)c2)O4)C=C[C@H]1CCO.
What is the InChIKey of 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?
The InChIKey is HFFIBJNYJOWIKG-YVBIQKEDSA-N. The full InChI is InChI=1S/C47H63N3O7/c1-5-27-19-30(11-10-28(27)15-17-51)34-20-32-22-38(53)33(18-26(2)3)21-35(32)45-43(55-4)25-41-36(44(34)45)24-39(54)46(57-41)31-12-13-37(52)42(23-31)56-40-9-7-6-8-29(40)14-16-50-47(48)49/h10-13,21-23,25-30,34,39-40,46,51-54H,5-9,14-20,24H2,1-4H3,(H4,48,49,50)/t27-,28+,29-,30-,34-,39-,40+,46+/m1/s1.
What are the key properties of 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?
2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine has a molecular weight of 782.03 g/mol, XLogP of 7.85, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S)-2-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine is sourced from PubChem (CID 162823893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).