[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 101131103

IUPAC[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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
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@@H](O)C(CO)=CC[C@]35O)[C@@]2(O)[C@]14C
InChIInChI=1S/C25H33NO10/c1-12(2)22(32)17(35-16(29)14-6-5-9-26-14)23(33)18(3)11-21(31)19(22,4)25(23,34)24(36-21)15(28)13(10-27)7-8-20(18,24)30/h5-7,9,12,15,17,26-28,30-34H,8,10-11H2,1-4H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeySMHZZOWSOCFYFL-NLMSCGQMSA-N
MW507.54 g/mol
LogP-1.30
Rot. Bonds4

About [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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

[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 101131103) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 CID101131103
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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
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@@H](O)C(CO)=CC[C@]35O)[C@@]2(O)[C@]14C
InChIInChI=1S/C25H33NO10/c1-12(2)22(32)17(35-16(29)14-6-5-9-26-14)23(33)18(3)11-21(31)19(22,4)25(23,34)24(36-21)15(28)13(10-27)7-8-20(18,24)30/h5-7,9,12,15,17,26-28,30-34H,8,10-11H2,1-4H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeySMHZZOWSOCFYFL-NLMSCGQMSA-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 [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 101131103) is [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 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@@H](O)C(CO)=CC[C@]35O)[C@@]2(O)[C@]14C.
What is the InChIKey of [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 SMHZZOWSOCFYFL-NLMSCGQMSA-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)18(3)11-21(31)19(22,4)25(23,34)24(36-21)15(28)13(10-27)7-8-20(18,24)30/h5-7,9,12,15,17,26-28,30-34H,8,10-11H2,1-4H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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?
[(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 [(1R,2S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-(hydroxymethyl)-7,10-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 101131103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).