28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol

C33H27NO4 — CID 11272013

IUPAC28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol
SMILESOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1Oc1ccccn1)Cc1cccc(c1O)C2
InChIInChI=1S/C33H27NO4/c35-30-21-7-3-8-22(30)18-24-10-5-12-26(32(24)37)20-28-14-6-13-27(33(28)38-29-15-1-2-16-34-29)19-25-11-4-9-23(17-21)31(25)36/h1-16,35-37H,17-20H2
InChIKeyNDBJDMKPMKEJOI-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.67
Rot. Bonds2

About 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol

28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol (PubChem CID 11272013) has the molecular formula C33H27NO4 and a molecular weight of 501.58 g/mol. Its IUPAC name is 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol.

Molecular Properties

Compound Name28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol
PubChem CID11272013
Molecular FormulaC33H27NO4
Molecular Weight501.58 g/mol
Exact Mass501.19
IUPAC Name28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol
SMILESOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1Oc1ccccn1)Cc1cccc(c1O)C2
InChIInChI=1S/C33H27NO4/c35-30-21-7-3-8-22(30)18-24-10-5-12-26(32(24)37)20-28-14-6-13-27(33(28)38-29-15-1-2-16-34-29)19-25-11-4-9-23(17-21)31(25)36/h1-16,35-37H,17-20H2
InChIKeyNDBJDMKPMKEJOI-UHFFFAOYSA-N
XLogP6.67
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol?
The IUPAC name of 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol (CID 11272013) is 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol.
What is the SMILES notation for 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol?
The canonical SMILES for 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol is Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1Oc1ccccn1)Cc1cccc(c1O)C2.
What is the InChIKey of 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol?
The InChIKey is NDBJDMKPMKEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO4/c35-30-21-7-3-8-22(30)18-24-10-5-12-26(32(24)37)20-28-14-6-13-27(33(28)38-29-15-1-2-16-34-29)19-25-11-4-9-23(17-21)31(25)36/h1-16,35-37H,17-20H2.
What are the key properties of 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol?
28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol has a molecular weight of 501.58 g/mol, XLogP of 6.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 28-pyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol is sourced from PubChem (CID 11272013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).