[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

C39H48N2O6 — CID 6725634

IUPAC[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCN(C(=O)c5ccco5)CC4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C39H48N2O6/c1-27-6-4-17-38(2)34(16-18-39(38,45)26-40-19-21-41(22-20-40)37(44)35-7-5-23-47-35)32-15-9-28(24-30(42)12-8-27)25-33(32)36(43)29-10-13-31(46-3)14-11-29/h5-7,9-11,13-15,23,25,30,34,42,45H,4,8,12,16-22,24,26H2,1-3H3/t30-,34-,38-,39+/m0/s1
InChIKeyGGOGNDCFDHCSFS-HTDVRPCZSA-N
MW640.82 g/mol
LogP6.02
Rot. Bonds6

About [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (PubChem CID 6725634) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
PubChem CID6725634
Molecular FormulaC39H48N2O6
Molecular Weight640.82 g/mol
Exact Mass640.35
IUPAC Name[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCN(C(=O)c5ccco5)CC4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C39H48N2O6/c1-27-6-4-17-38(2)34(16-18-39(38,45)26-40-19-21-41(22-20-40)37(44)35-7-5-23-47-35)32-15-9-28(24-30(42)12-8-27)25-33(32)36(43)29-10-13-31(46-3)14-11-29/h5-7,9-11,13-15,23,25,30,34,42,45H,4,8,12,16-22,24,26H2,1-3H3/t30-,34-,38-,39+/m0/s1
InChIKeyGGOGNDCFDHCSFS-HTDVRPCZSA-N
XLogP6.02
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (CID 6725634) is [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCN(C(=O)c5ccco5)CC4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The InChIKey is GGOGNDCFDHCSFS-HTDVRPCZSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-27-6-4-17-38(2)34(16-18-39(38,45)26-40-19-21-41(22-20-40)37(44)35-7-5-23-47-35)32-15-9-28(24-30(42)12-8-27)25-33(32)36(43)29-10-13-31(46-3)14-11-29/h5-7,9-11,13-15,23,25,30,34,42,45H,4,8,12,16-22,24,26H2,1-3H3/t30-,34-,38-,39+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone has a molecular weight of 640.82 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6725634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).