28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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

C37H33NO5 — CID 139174391

IUPAC28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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
SMILESOc1ccccc1/C=N/CCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C37H33NO5/c39-33-16-2-1-7-32(33)23-38-17-18-43-37-30-14-6-15-31(37)22-29-13-5-11-27(36(29)42)20-25-9-3-8-24(34(25)40)19-26-10-4-12-28(21-30)35(26)41/h1-16,23,39-42H,17-22H2/b38-23+
InChIKeyKCVWRAUAWOTUCO-FNTLCPBMSA-N
MW571.67 g/mol
LogP6.68
Rot. Bonds5

About 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 139174391) has the molecular formula C37H33NO5 and a molecular weight of 571.67 g/mol. Its IUPAC name is 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 CID139174391
Molecular FormulaC37H33NO5
Molecular Weight571.67 g/mol
Exact Mass571.24
IUPAC Name28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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
SMILESOc1ccccc1/C=N/CCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C37H33NO5/c39-33-16-2-1-7-32(33)23-38-17-18-43-37-30-14-6-15-31(37)22-29-13-5-11-27(36(29)42)20-25-9-3-8-24(34(25)40)19-26-10-4-12-28(21-30)35(26)41/h1-16,23,39-42H,17-22H2/b38-23+
InChIKeyKCVWRAUAWOTUCO-FNTLCPBMSA-N
XLogP6.68
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 139174391) is 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 Oc1ccccc1/C=N/CCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2.
What is the InChIKey of 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 KCVWRAUAWOTUCO-FNTLCPBMSA-N. The full InChI is InChI=1S/C37H33NO5/c39-33-16-2-1-7-32(33)23-38-17-18-43-37-30-14-6-15-31(37)22-29-13-5-11-27(36(29)42)20-25-9-3-8-24(34(25)40)19-26-10-4-12-28(21-30)35(26)41/h1-16,23,39-42H,17-22H2/b38-23+.
What are the key properties of 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 571.67 g/mol, XLogP of 6.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[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 139174391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).