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

C48H62N2O16 — CID 10843477

About [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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 10843477) has the molecular formula C48H62N2O16 and a molecular weight of 923.02 g/mol. Its IUPAC name is [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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: 10843477
• Molecular Formula: C48H62N2O16
• Molecular Weight: 923.02 g/mol
• Exact Mass: 922.41
• IUPAC Name: [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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
• SMILES: 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=CCC[C@]35O)[C@@]2(O)[C@@]14C.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(CC=CC[C@]35O)[C@@]2(O)[C@@]14C
• InChI: InChI=1S/2C24H31NO8/c2*1-13(2)22(29)16(32-15(26)14-8-7-11-25-14)23(30)17(3)12-21(28)18(22,4)24(23,31)20(33-21)10-6-5-9-19(17,20)27/h6-8,10-11,13,16,25,27-31H,5,9,12H2,1-4H3;5-8,11,13,16,25,27-31H,9-10,12H2,1-4H3/t2*16-,17+,18-,19+,20-,21+,22-,23-,24+/m11/s1
• InChIKey: DHUWPOWZIMDZTI-BJIUGLBQSA-N
• XLogP: 0.74
• TPSA: 304.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.02
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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 10843477) is [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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=CCC[C@]35O)[C@@]2(O)[C@@]14C.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(CC=CC[C@]35O)[C@@]2(O)[C@@]14C.

What is the InChIKey of [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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 DHUWPOWZIMDZTI-BJIUGLBQSA-N. The full InChI is InChI=1S/2C24H31NO8/c2*1-13(2)22(29)16(32-15(26)14-8-7-11-25-14)23(30)17(3)12-21(28)18(22,4)24(23,31)20(33-21)10-6-5-9-19(17,20)27/h6-8,10-11,13,16,25,27-31H,5,9,12H2,1-4H3;5-8,11,13,16,25,27-31H,9-10,12H2,1-4H3/t2*16-,17+,18-,19+,20-,21+,22-,23-,24+/m11/s1.

What are the key properties of [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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 923.02 g/mol, XLogP of 0.74, 6 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-2-en-12-yl] 1H-pyrrole-2-carboxylate;[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-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 10843477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).