[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

C25H34N2O9 — CID 10529571

IUPAC[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(/C(=N/O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
InChIInChI=1S/C25H34N2O9/c1-12(2)22(31)17(35-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(36-21)15(27-34)13(3)8-9-20(18,24)29/h6-7,10,12-13,17,26,29-34H,8-9,11H2,1-5H3/b27-15+/t13-,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeyWJNRKYZOORFRGD-QRCYRHDNSA-N
MW506.55 g/mol
LogP0.28
Rot. Bonds3

About [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 10529571) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID10529571
Molecular FormulaC25H34N2O9
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(/C(=N/O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
InChIInChI=1S/C25H34N2O9/c1-12(2)22(31)17(35-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(36-21)15(27-34)13(3)8-9-20(18,24)29/h6-7,10,12-13,17,26,29-34H,8-9,11H2,1-5H3/b27-15+/t13-,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeyWJNRKYZOORFRGD-QRCYRHDNSA-N
XLogP0.28
TPSA185.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 50.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (CID 10529571) is [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(/C(=N/O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C.
What is the InChIKey of [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is WJNRKYZOORFRGD-QRCYRHDNSA-N. The full InChI is InChI=1S/C25H34N2O9/c1-12(2)22(31)17(35-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(36-21)15(27-34)13(3)8-9-20(18,24)29/h6-7,10,12-13,17,26,29-34H,8-9,11H2,1-5H3/b27-15+/t13-,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 0.28, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10529571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).