(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

C30H39N3O5 — CID 118122348

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O
InChIInChI=1S/C30H39N3O5/c1-19-6-9-25-29(2,11-10-26(36)30(25,3)18-35)24(19)8-7-21-14-23(38-27(21)37)13-20-15-31-28(32-16-20)33-12-4-5-22(33)17-34/h7-8,13-16,22,24-26,34-36H,1,4-6,9-12,17-18H2,2-3H3/b8-7+,23-13+/t22?,24?,25?,26-,29-,30+/m1/s1
InChIKeyISLXEMRFUBQUPG-OSFPSSAESA-N
MW521.66 g/mol
LogP3.56
Rot. Bonds6

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (PubChem CID 118122348) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
PubChem CID118122348
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O
InChIInChI=1S/C30H39N3O5/c1-19-6-9-25-29(2,11-10-26(36)30(25,3)18-35)24(19)8-7-21-14-23(38-27(21)37)13-20-15-31-28(32-16-20)33-12-4-5-22(33)17-34/h7-8,13-16,22,24-26,34-36H,1,4-6,9-12,17-18H2,2-3H3/b8-7+,23-13+/t22?,24?,25?,26-,29-,30+/m1/s1
InChIKeyISLXEMRFUBQUPG-OSFPSSAESA-N
XLogP3.56
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?
The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (CID 118122348) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O.
What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?
The InChIKey is ISLXEMRFUBQUPG-OSFPSSAESA-N. The full InChI is InChI=1S/C30H39N3O5/c1-19-6-9-25-29(2,11-10-26(36)30(25,3)18-35)24(19)8-7-21-14-23(38-27(21)37)13-20-15-31-28(32-16-20)33-12-4-5-22(33)17-34/h7-8,13-16,22,24-26,34-36H,1,4-6,9-12,17-18H2,2-3H3/b8-7+,23-13+/t22?,24?,25?,26-,29-,30+/m1/s1.
What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?
(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one has a molecular weight of 521.66 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is sourced from PubChem (CID 118122348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).