2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one

C31H35NO7 — CID 162904377

IUPAC2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one
SMILESCC1(O)CCCC2c3c(cc4oc5c(c(=O)c4c3OC3CCCC3)C(c3ccc(NO)cc3)CCC5O)OC21
InChIInChI=1S/C31H35NO7/c1-31(35)14-4-7-20-24-22(39-30(20)31)15-23-26(29(24)37-18-5-2-3-6-18)27(34)25-19(12-13-21(33)28(25)38-23)16-8-10-17(32-36)11-9-16/h8-11,15,18-21,30,32-33,35-36H,2-7,12-14H2,1H3
InChIKeyKVLFVMYTAUVXSD-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.65
Rot. Bonds4

About 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one

2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one (PubChem CID 162904377) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one.

Molecular Properties

Compound Name2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one
PubChem CID162904377
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one
SMILESCC1(O)CCCC2c3c(cc4oc5c(c(=O)c4c3OC3CCCC3)C(c3ccc(NO)cc3)CCC5O)OC21
InChIInChI=1S/C31H35NO7/c1-31(35)14-4-7-20-24-22(39-30(20)31)15-23-26(29(24)37-18-5-2-3-6-18)27(34)25-19(12-13-21(33)28(25)38-23)16-8-10-17(32-36)11-9-16/h8-11,15,18-21,30,32-33,35-36H,2-7,12-14H2,1H3
InChIKeyKVLFVMYTAUVXSD-UHFFFAOYSA-N
XLogP5.65
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one?
The IUPAC name of 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one (CID 162904377) is 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one.
What is the SMILES notation for 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one?
The canonical SMILES for 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one is CC1(O)CCCC2c3c(cc4oc5c(c(=O)c4c3OC3CCCC3)C(c3ccc(NO)cc3)CCC5O)OC21.
What is the InChIKey of 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one?
The InChIKey is KVLFVMYTAUVXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO7/c1-31(35)14-4-7-20-24-22(39-30(20)31)15-23-26(29(24)37-18-5-2-3-6-18)27(34)25-19(12-13-21(33)28(25)38-23)16-8-10-17(32-36)11-9-16/h8-11,15,18-21,30,32-33,35-36H,2-7,12-14H2,1H3.
What are the key properties of 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one?
2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one has a molecular weight of 533.62 g/mol, XLogP of 5.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-8,16-dihydroxy-19-[4-(hydroxyamino)phenyl]-8-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20)-tetraen-21-one is sourced from PubChem (CID 162904377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).