2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine

C32H39N3O6 — CID 162823424

IUPAC2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine
SMILESCOc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](CCN=C(N)N)[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2
InChIInChI=1S/C32H39N3O6/c1-40-30-25-7-3-5-20-15-26-19(14-23(37)16-22(36)10-8-18(25)9-11-27(30)38)4-2-6-24-21(12-13-35-32(33)34)17-41-31(28(24)26)29(20)39/h9,11,15,19,21,23-24,37-39H,2,4-6,8,10,12-14,16-17H2,1H3,(H4,33,34,35)/t19-,21-,23+,24+/m0/s1
InChIKeyGXTYLCCBGCNFHP-NAMDQGSHSA-N
MW561.68 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine

2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine (PubChem CID 162823424) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine
PubChem CID162823424
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine
SMILESCOc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](CCN=C(N)N)[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2
InChIInChI=1S/C32H39N3O6/c1-40-30-25-7-3-5-20-15-26-19(14-23(37)16-22(36)10-8-18(25)9-11-27(30)38)4-2-6-24-21(12-13-35-32(33)34)17-41-31(28(24)26)29(20)39/h9,11,15,19,21,23-24,37-39H,2,4-6,8,10,12-14,16-17H2,1H3,(H4,33,34,35)/t19-,21-,23+,24+/m0/s1
InChIKeyGXTYLCCBGCNFHP-NAMDQGSHSA-N
XLogP3.38
TPSA160.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine (CID 162823424) is 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine is COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](CCN=C(N)N)[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2.
What is the InChIKey of 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine?
The InChIKey is GXTYLCCBGCNFHP-NAMDQGSHSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-40-30-25-7-3-5-20-15-26-19(14-23(37)16-22(36)10-8-18(25)9-11-27(30)38)4-2-6-24-21(12-13-35-32(33)34)17-41-31(28(24)26)29(20)39/h9,11,15,19,21,23-24,37-39H,2,4-6,8,10,12-14,16-17H2,1H3,(H4,33,34,35)/t19-,21-,23+,24+/m0/s1.
What are the key properties of 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine?
2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine has a molecular weight of 561.68 g/mol, XLogP of 3.38, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine is sourced from PubChem (CID 162823424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).