[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate

C25H35NO7 — CID 57410498

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)N1CCOCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C25H35NO7/c1-13-11-24-14(2)9-17-18(23(17,3)4)16(20(24)29)10-15(12-27)19(28)25(24,31)21(13)33-22(30)26-5-7-32-8-6-26/h10-11,14,16-19,21,27-28,31H,5-9,12H2,1-4H3/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
InChIKeyAWMRZSMRZGSDIU-IYACTCEOSA-N
MW461.56 g/mol
LogP1.29
Rot. Bonds2

About [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate (PubChem CID 57410498) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate
PubChem CID57410498
Molecular FormulaC25H35NO7
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)N1CCOCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C25H35NO7/c1-13-11-24-14(2)9-17-18(23(17,3)4)16(20(24)29)10-15(12-27)19(28)25(24,31)21(13)33-22(30)26-5-7-32-8-6-26/h10-11,14,16-19,21,27-28,31H,5-9,12H2,1-4H3/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
InChIKeyAWMRZSMRZGSDIU-IYACTCEOSA-N
XLogP1.29
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate (CID 57410498) is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)N1CCOCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate?
The InChIKey is AWMRZSMRZGSDIU-IYACTCEOSA-N. The full InChI is InChI=1S/C25H35NO7/c1-13-11-24-14(2)9-17-18(23(17,3)4)16(20(24)29)10-15(12-27)19(28)25(24,31)21(13)33-22(30)26-5-7-32-8-6-26/h10-11,14,16-19,21,27-28,31H,5-9,12H2,1-4H3/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate is sourced from PubChem (CID 57410498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).