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

C25H33NO9 — CID 16760642

IUPAC[(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESC=C1CC[C@@]2(O)C3(OC4(O)C[C@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)(C(C)C)[C@]4(C)[C@]32O)C1O
InChIInChI=1S/C25H33NO9/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/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15?,17-,18+,19-,20+,21?,22-,23-,24?,25-/m1/s1
InChIKeyBPFNBBLVUYSFRK-ICZPKHDYSA-N
MW491.54 g/mol
LogP-0.27
Rot. Bonds3

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

[(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 16760642) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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[(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID16760642
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Name[(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESC=C1CC[C@@]2(O)C3(OC4(O)C[C@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)(C(C)C)[C@]4(C)[C@]32O)C1O
InChIInChI=1S/C25H33NO9/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/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15?,17-,18+,19-,20+,21?,22-,23-,24?,25-/m1/s1
InChIKeyBPFNBBLVUYSFRK-ICZPKHDYSA-N
XLogP-0.27
TPSA172.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (CID 16760642) is [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is C=C1CC[C@@]2(O)C3(OC4(O)C[C@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)(C(C)C)[C@]4(C)[C@]32O)C1O.
What is the InChIKey of [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 BPFNBBLVUYSFRK-ICZPKHDYSA-N. The full InChI is InChI=1S/C25H33NO9/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/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15?,17-,18+,19-,20+,21?,22-,23-,24?,25-/m1/s1.
What are the key properties of [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
[(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 491.54 g/mol, XLogP of -0.27, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-3-methylidene-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 16760642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).