methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate

C29H35NO3 — CID 46946099

IUPACmethyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
SMILESCCOc1ccc2[nH]c3c(c2c1)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-3
InChIInChI=1S/C29H35NO3/c1-7-33-19-10-12-23-21(16-19)24-25(30-23)20-15-18(17(2)3)9-11-22(20)28(4)13-8-14-29(5,26(24)28)27(31)32-6/h9-12,15-17,26,30H,7-8,13-14H2,1-6H3/t26-,28-,29-/m1/s1
InChIKeySKMXSAASVDMQAD-CRXYYGHGSA-N
MW445.60 g/mol
LogP7.08
Rot. Bonds4

About methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate

methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate (PubChem CID 46946099) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
PubChem CID46946099
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Namemethyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
SMILESCCOc1ccc2[nH]c3c(c2c1)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-3
InChIInChI=1S/C29H35NO3/c1-7-33-19-10-12-23-21(16-19)24-25(30-23)20-15-18(17(2)3)9-11-22(20)28(4)13-8-14-29(5,26(24)28)27(31)32-6/h9-12,15-17,26,30H,7-8,13-14H2,1-6H3/t26-,28-,29-/m1/s1
InChIKeySKMXSAASVDMQAD-CRXYYGHGSA-N
XLogP7.08
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
The IUPAC name of methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate (CID 46946099) is methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate.
What is the SMILES notation for methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
The canonical SMILES for methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate is CCOc1ccc2[nH]c3c(c2c1)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-3.
What is the InChIKey of methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
The InChIKey is SKMXSAASVDMQAD-CRXYYGHGSA-N. The full InChI is InChI=1S/C29H35NO3/c1-7-33-19-10-12-23-21(16-19)24-25(30-23)20-15-18(17(2)3)9-11-22(20)28(4)13-8-14-29(5,26(24)28)27(31)32-6/h9-12,15-17,26,30H,7-8,13-14H2,1-6H3/t26-,28-,29-/m1/s1.
What are the key properties of methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,12R,13S)-17-ethoxy-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate is sourced from PubChem (CID 46946099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).