[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate

C28H31NO6 — CID 129181560

IUPAC[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCOc1c(C)cc(C)c2c1OC1C(OC(=O)[C@@H](O)c3ccccc3)=CC[C@@]3(O)[C@H]4C(CN4C)CC213
InChIInChI=1S/C28H31NO6/c1-15-12-16(2)22(33-4)23-20(15)27-13-18-14-29(3)24(18)28(27,32)11-10-19(25(27)35-23)34-26(31)21(30)17-8-6-5-7-9-17/h5-10,12,18,21,24-25,30,32H,11,13-14H2,1-4H3/t18?,21-,24+,25?,27?,28+/m0/s1
InChIKeyFEPHBXUQDPUCNW-GSGLAIATSA-N
MW477.56 g/mol
LogP2.94
Rot. Bonds4

About [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate

[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 129181560) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID129181560
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCOc1c(C)cc(C)c2c1OC1C(OC(=O)[C@@H](O)c3ccccc3)=CC[C@@]3(O)[C@H]4C(CN4C)CC213
InChIInChI=1S/C28H31NO6/c1-15-12-16(2)22(33-4)23-20(15)27-13-18-14-29(3)24(18)28(27,32)11-10-19(25(27)35-23)34-26(31)21(30)17-8-6-5-7-9-17/h5-10,12,18,21,24-25,30,32H,11,13-14H2,1-4H3/t18?,21-,24+,25?,27?,28+/m0/s1
InChIKeyFEPHBXUQDPUCNW-GSGLAIATSA-N
XLogP2.94
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate (CID 129181560) is [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate is COc1c(C)cc(C)c2c1OC1C(OC(=O)[C@@H](O)c3ccccc3)=CC[C@@]3(O)[C@H]4C(CN4C)CC213.
What is the InChIKey of [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is FEPHBXUQDPUCNW-GSGLAIATSA-N. The full InChI is InChI=1S/C28H31NO6/c1-15-12-16(2)22(33-4)23-20(15)27-13-18-14-29(3)24(18)28(27,32)11-10-19(25(27)35-23)34-26(31)21(30)17-8-6-5-7-9-17/h5-10,12,18,21,24-25,30,32H,11,13-14H2,1-4H3/t18?,21-,24+,25?,27?,28+/m0/s1.
What are the key properties of [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate?
[(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 477.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-7-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13(18),14,16-tetraen-10-yl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 129181560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).