methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate

C29H32N2O5 — CID 171347311

IUPACmethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc(O)c(-c6ccc(OC)cc6)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C29H32N2O5/c1-5-17-15-31-11-10-28-22-13-24(32)20(18-6-8-19(34-3)9-7-18)12-23(22)30(2)29(28)25(31)14-21(17)27(28,16-36-29)26(33)35-4/h5-9,12-13,21,25,32H,10-11,14-16H2,1-4H3/b17-5-/t21-,25-,27-,28-,29+/m0/s1
InChIKeyNBPSEMCRKHIIBN-ZSJZPCTESA-N
MW488.58 g/mol
LogP3.70
Rot. Bonds3

About methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate

methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate (PubChem CID 171347311) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
PubChem CID171347311
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc(O)c(-c6ccc(OC)cc6)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C29H32N2O5/c1-5-17-15-31-11-10-28-22-13-24(32)20(18-6-8-19(34-3)9-7-18)12-23(22)30(2)29(28)25(31)14-21(17)27(28,16-36-29)26(33)35-4/h5-9,12-13,21,25,32H,10-11,14-16H2,1-4H3/b17-5-/t21-,25-,27-,28-,29+/m0/s1
InChIKeyNBPSEMCRKHIIBN-ZSJZPCTESA-N
XLogP3.70
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
The IUPAC name of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate (CID 171347311) is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate.
What is the SMILES notation for methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
The canonical SMILES for methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate is C/C=C1/CN2CC[C@@]34c5cc(O)c(-c6ccc(OC)cc6)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25.
What is the InChIKey of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
The InChIKey is NBPSEMCRKHIIBN-ZSJZPCTESA-N. The full InChI is InChI=1S/C29H32N2O5/c1-5-17-15-31-11-10-28-22-13-24(32)20(18-6-8-19(34-3)9-7-18)12-23(22)30(2)29(28)25(31)14-21(17)27(28,16-36-29)26(33)35-4/h5-9,12-13,21,25,32H,10-11,14-16H2,1-4H3/b17-5-/t21-,25-,27-,28-,29+/m0/s1.
What are the key properties of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate is sourced from PubChem (CID 171347311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).