(19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol

C29H29NO5 — CID 44596996

IUPAC(19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
SMILESOc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIInChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m0/s1
InChIKeyOKLGGBGAMNAZTC-LJAQVGFWSA-N
MW471.55 g/mol
LogP5.40
Rot. Bonds5

About (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol

(19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol (PubChem CID 44596996) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol.

Molecular Properties

Compound Name(19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
PubChem CID44596996
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
SMILESOc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIInChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m0/s1
InChIKeyOKLGGBGAMNAZTC-LJAQVGFWSA-N
XLogP5.40
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
The IUPAC name of (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol (CID 44596996) is (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol.
What is the SMILES notation for (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
The canonical SMILES for (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol is Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21.
What is the InChIKey of (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
The InChIKey is OKLGGBGAMNAZTC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m0/s1.
What are the key properties of (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
(19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol has a molecular weight of 471.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol is sourced from PubChem (CID 44596996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).