2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine

C45H57N3O6 — CID 162838372

IUPAC2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine
SMILESCCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc2c(c1)O[C@H]1[C@@H](CCN=C(N)N)CCC[C@@H]1CC#CO2)O3
InChIInChI=1S/C45H57N3O6/c1-5-6-7-10-29-20-31-22-35(49)32(19-26(2)3)21-33(31)42-40(51-4)25-38-34(41(29)42)24-36(50)44(53-38)30-14-15-37-39(23-30)54-43-27(13-9-18-52-37)11-8-12-28(43)16-17-48-45(46)47/h14-15,21-23,25-29,36,43-44,49-50H,5-8,10-13,16-17,19-20,24H2,1-4H3,(H4,46,47,48)/t27-,28-,29+,36-,43-,44+/m1/s1
InChIKeyMLNCXOOTWZJLLA-LNPRJQPXSA-N
MW735.97 g/mol
LogP8.09
Rot. Bonds11

About 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine

2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine (PubChem CID 162838372) has the molecular formula C45H57N3O6 and a molecular weight of 735.97 g/mol. Its IUPAC name is 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine
PubChem CID162838372
Molecular FormulaC45H57N3O6
Molecular Weight735.97 g/mol
Exact Mass735.42
IUPAC Name2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine
SMILESCCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc2c(c1)O[C@H]1[C@@H](CCN=C(N)N)CCC[C@@H]1CC#CO2)O3
InChIInChI=1S/C45H57N3O6/c1-5-6-7-10-29-20-31-22-35(49)32(19-26(2)3)21-33(31)42-40(51-4)25-38-34(41(29)42)24-36(50)44(53-38)30-14-15-37-39(23-30)54-43-27(13-9-18-52-37)11-8-12-28(43)16-17-48-45(46)47/h14-15,21-23,25-29,36,43-44,49-50H,5-8,10-13,16-17,19-20,24H2,1-4H3,(H4,46,47,48)/t27-,28-,29+,36-,43-,44+/m1/s1
InChIKeyMLNCXOOTWZJLLA-LNPRJQPXSA-N
XLogP8.09
TPSA141.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine (CID 162838372) is 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine is CCCCC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc2c(c1)O[C@H]1[C@@H](CCN=C(N)N)CCC[C@@H]1CC#CO2)O3.
What is the InChIKey of 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine?
The InChIKey is MLNCXOOTWZJLLA-LNPRJQPXSA-N. The full InChI is InChI=1S/C45H57N3O6/c1-5-6-7-10-29-20-31-22-35(49)32(19-26(2)3)21-33(31)42-40(51-4)25-38-34(41(29)42)24-36(50)44(53-38)30-14-15-37-39(23-30)54-43-27(13-9-18-52-37)11-8-12-28(43)16-17-48-45(46)47/h14-15,21-23,25-29,36,43-44,49-50H,5-8,10-13,16-17,19-20,24H2,1-4H3,(H4,46,47,48)/t27-,28-,29+,36-,43-,44+/m1/s1.
What are the key properties of 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine?
2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine has a molecular weight of 735.97 g/mol, XLogP of 8.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,13R,17R)-5-[(2S,3R,5S)-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-17-yl]ethyl]guanidine is sourced from PubChem (CID 162838372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).