[2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate

C25H33NO10 — CID 85163928

IUPAC[2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate
SMILESCC1=CCC2(O)C3(CO)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIInChI=1S/C25H33NO10/c1-12(2)22(32)17(35-16(29)14-6-5-9-26-14)23(33)19(11-27)10-21(31)18(22,4)25(23,34)24(36-21)15(28)13(3)7-8-20(19,24)30/h5-7,9,12,15,17,26-28,30-34H,8,10-11H2,1-4H3
InChIKeyLFYROHWJBCFUEX-UHFFFAOYSA-N
MW507.54 g/mol
LogP-1.30
Rot. Bonds4

About [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate

[2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 85163928) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID85163928
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name[2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate
SMILESCC1=CCC2(O)C3(CO)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIInChI=1S/C25H33NO10/c1-12(2)22(32)17(35-16(29)14-6-5-9-26-14)23(33)19(11-27)10-21(31)18(22,4)25(23,34)24(36-21)15(28)13(3)7-8-20(19,24)30/h5-7,9,12,15,17,26-28,30-34H,8,10-11H2,1-4H3
InChIKeyLFYROHWJBCFUEX-UHFFFAOYSA-N
XLogP-1.30
TPSA192.93 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 5-1.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate (CID 85163928) is [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate is CC1=CCC2(O)C3(CO)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C.
What is the InChIKey of [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is LFYROHWJBCFUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO10/c1-12(2)22(32)17(35-16(29)14-6-5-9-26-14)23(33)19(11-27)10-21(31)18(22,4)25(23,34)24(36-21)15(28)13(3)7-8-20(19,24)30/h5-7,9,12,15,17,26-28,30-34H,8,10-11H2,1-4H3.
What are the key properties of [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate?
[2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 507.54 g/mol, XLogP of -1.30, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 85163928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).