(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol

C31H39NO7 — CID 129235066

IUPAC(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
SMILESCOc1ccc2onc(O[C@H]3C(C)=C[C@]45C(O)[C@@H](C=C6COC(C)(C)O[C@H]6[C@]34O)[C@H]3[C@@H](C[C@H]5C)C3(C)C)c2c1
InChIInChI=1S/C31H39NO7/c1-15-13-30-16(2)10-21-23(28(21,3)4)20(24(30)33)11-17-14-36-29(5,6)38-26(17)31(30,34)25(15)37-27-19-12-18(35-7)8-9-22(19)39-32-27/h8-9,11-13,16,20-21,23-26,33-34H,10,14H2,1-7H3/t16-,20+,21-,23+,24?,25+,26-,30+,31-/m1/s1
InChIKeyHSCMLNWEPQQSBX-ZJHFPIFQSA-N
MW537.65 g/mol
LogP4.64
Rot. Bonds3

About (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol

(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol (PubChem CID 129235066) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol.

Molecular Properties

Compound Name(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
PubChem CID129235066
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Name(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
SMILESCOc1ccc2onc(O[C@H]3C(C)=C[C@]45C(O)[C@@H](C=C6COC(C)(C)O[C@H]6[C@]34O)[C@H]3[C@@H](C[C@H]5C)C3(C)C)c2c1
InChIInChI=1S/C31H39NO7/c1-15-13-30-16(2)10-21-23(28(21,3)4)20(24(30)33)11-17-14-36-29(5,6)38-26(17)31(30,34)25(15)37-27-19-12-18(35-7)8-9-22(19)39-32-27/h8-9,11-13,16,20-21,23-26,33-34H,10,14H2,1-7H3/t16-,20+,21-,23+,24?,25+,26-,30+,31-/m1/s1
InChIKeyHSCMLNWEPQQSBX-ZJHFPIFQSA-N
XLogP4.64
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
The IUPAC name of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol (CID 129235066) is (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol.
What is the SMILES notation for (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
The canonical SMILES for (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol is COc1ccc2onc(O[C@H]3C(C)=C[C@]45C(O)[C@@H](C=C6COC(C)(C)O[C@H]6[C@]34O)[C@H]3[C@@H](C[C@H]5C)C3(C)C)c2c1.
What is the InChIKey of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
The InChIKey is HSCMLNWEPQQSBX-ZJHFPIFQSA-N. The full InChI is InChI=1S/C31H39NO7/c1-15-13-30-16(2)10-21-23(28(21,3)4)20(24(30)33)11-17-14-36-29(5,6)38-26(17)31(30,34)25(15)37-27-19-12-18(35-7)8-9-22(19)39-32-27/h8-9,11-13,16,20-21,23-26,33-34H,10,14H2,1-7H3/t16-,20+,21-,23+,24?,25+,26-,30+,31-/m1/s1.
What are the key properties of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol has a molecular weight of 537.65 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol is sourced from PubChem (CID 129235066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).