furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C34H45N3O4 — CID 6725669

IUPACfuran-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCCN3CCCN=C32)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C34H45N3O4/c1-24-7-3-14-33(2)29(13-15-34(33,40)23-37-19-6-18-36-17-5-16-35-32(36)37)27-12-10-25(21-26(38)11-9-24)22-28(27)31(39)30-8-4-20-41-30/h4,7-8,10,12,20,22,26,29,38,40H,3,5-6,9,11,13-19,21,23H2,1-2H3/t26-,29-,33-,34+/m0/s1
InChIKeyCYBPTJINKMJWKR-PRLHHBRKSA-N
MW559.75 g/mol
LogP5.32
Rot. Bonds4

About furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 6725669) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID6725669
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Namefuran-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCCN3CCCN=C32)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C34H45N3O4/c1-24-7-3-14-33(2)29(13-15-34(33,40)23-37-19-6-18-36-17-5-16-35-32(36)37)27-12-10-25(21-26(38)11-9-24)22-28(27)31(39)30-8-4-20-41-30/h4,7-8,10,12,20,22,26,29,38,40H,3,5-6,9,11,13-19,21,23H2,1-2H3/t26-,29-,33-,34+/m0/s1
InChIKeyCYBPTJINKMJWKR-PRLHHBRKSA-N
XLogP5.32
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 6725669) is furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCCN3CCCN=C32)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1.
What is the InChIKey of furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is CYBPTJINKMJWKR-PRLHHBRKSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-24-7-3-14-33(2)29(13-15-34(33,40)23-37-19-6-18-36-17-5-16-35-32(36)37)27-12-10-25(21-26(38)11-9-24)22-28(27)31(39)30-8-4-20-41-30/h4,7-8,10,12,20,22,26,29,38,40H,3,5-6,9,11,13-19,21,23H2,1-2H3/t26-,29-,33-,34+/m0/s1.
What are the key properties of furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 559.75 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[(2S,5S,6S,13S)-5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 6725669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).