(2,6,9,11,13,14-hexahydroxy-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

C25H35NO9 — CID 5114

IUPAC(2,6,9,11,13,14-hexahydroxy-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
SMILESCC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIInChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3
InChIKeyJJSYXNQGLHBRRK-UHFFFAOYSA-N
MW493.55 g/mol
LogP-0.19
Rot. Bonds3

About (2,6,9,11,13,14-hexahydroxy-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

(2,6,9,11,13,14-hexahydroxy-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 5114) has the molecular formula C25H35NO9 and a molecular weight of 493.55 g/mol. Its IUPAC name is (2,6,9,11,13,14-hexahydroxy-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(2,6,9,11,13,14-hexahydroxy-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 CID5114
Molecular FormulaC25H35NO9
Molecular Weight493.55 g/mol
Exact Mass493.23
IUPAC Name(2,6,9,11,13,14-hexahydroxy-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
SMILESCC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIInChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3
InChIKeyJJSYXNQGLHBRRK-UHFFFAOYSA-N
XLogP-0.19
TPSA172.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 5-0.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2,6,9,11,13,14-hexahydroxy-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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Related Compounds

Ryanodine
CID 11317883
Glycylryanodine
CID 44275859
9,21-Didehydroryanodine
CID 125168
Anhydroryanidine
CID 44275813
Benzyloxycarbonyl-glycylryanodine
CID 44275860
(O10eq)-Benzyloxycarbonyl-beta-alanylryanodine
CID 44275861
(O10eq)-beta-alanylryanodine
CID 44275867
(O10eq)-guanidino acetylryanodine
CID 44275894
Di-Benzyloxycarbonyl-guanidino acetylryanodine
CID 44275895
(O10eq)-beta-guanidinopropionylryanodine
CID 44275926
(O10eq)-beta-alanyl-anhydro-ryanodine
CID 44275928
N-methyl ryanodine-succinamidate
CID 44275929

Frequently Asked Questions

What is the IUPAC name of (2,6,9,11,13,14-hexahydroxy-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 (2,6,9,11,13,14-hexahydroxy-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 5114) is (2,6,9,11,13,14-hexahydroxy-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 (2,6,9,11,13,14-hexahydroxy-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 (2,6,9,11,13,14-hexahydroxy-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 CC1CCC2(O)C3(C)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-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 JJSYXNQGLHBRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3.
What are the key properties of (2,6,9,11,13,14-hexahydroxy-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?
(2,6,9,11,13,14-hexahydroxy-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 493.55 g/mol, XLogP of -0.19, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,9,11,13,14-hexahydroxy-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 5114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).