28-phenylmethoxypentacyclo[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

C35H30O4 — CID 15732587

IUPAC28-phenylmethoxypentacyclo[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(c1OCc1ccccc1)Cc1cccc(c1O)C2
InChIInChI=1S/C35H30O4/c36-32-24-10-4-11-25(32)19-27-13-6-15-29(34(27)38)21-31-17-7-16-30(20-28-14-5-12-26(18-24)33(28)37)35(31)39-22-23-8-2-1-3-9-23/h1-17,36-38H,18-22H2
InChIKeyGWKYCXBZFBYFSK-UHFFFAOYSA-N
MW514.62 g/mol
LogP7.06
Rot. Bonds3

About 28-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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 15732587) has the molecular formula C35H30O4 and a molecular weight of 514.62 g/mol. Its IUPAC name is 28-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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 CID15732587
Molecular FormulaC35H30O4
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name28-phenylmethoxypentacyclo[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(c1OCc1ccccc1)Cc1cccc(c1O)C2
InChIInChI=1S/C35H30O4/c36-32-24-10-4-11-25(32)19-27-13-6-15-29(34(27)38)21-31-17-7-16-30(20-28-14-5-12-26(18-24)33(28)37)35(31)39-22-23-8-2-1-3-9-23/h1-17,36-38H,18-22H2
InChIKeyGWKYCXBZFBYFSK-UHFFFAOYSA-N
XLogP7.06
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 28-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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 15732587) is 28-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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(c1OCc1ccccc1)Cc1cccc(c1O)C2.
What is the InChIKey of 28-phenylmethoxypentacyclo[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 GWKYCXBZFBYFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O4/c36-32-24-10-4-11-25(32)19-27-13-6-15-29(34(27)38)21-31-17-7-16-30(20-28-14-5-12-26(18-24)33(28)37)35(31)39-22-23-8-2-1-3-9-23/h1-17,36-38H,18-22H2.
What are the key properties of 28-phenylmethoxypentacyclo[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-phenylmethoxypentacyclo[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 514.62 g/mol, XLogP of 7.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-phenylmethoxypentacyclo[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 15732587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).