methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate

C31H43NO4 — CID 70808127

IUPACmethyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H43NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19-17-32-36-25(18)19)14-22(33)24-21-16-27(2,3)10-12-31(21,26(34)35-7)13-11-30(24,29)6/h14,17-18,20-21,24H,8-13,15-16H2,1-7H3/t18-,20-,21-,24-,28-,29+,30+,31-/m0/s1
InChIKeyUALTXKJLXSJJEN-QNVCFHPASA-N
MW493.69 g/mol
LogP6.67
Rot. Bonds1

About methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate

methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate (PubChem CID 70808127) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
PubChem CID70808127
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Namemethyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H43NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19-17-32-36-25(18)19)14-22(33)24-21-16-27(2,3)10-12-31(21,26(34)35-7)13-11-30(24,29)6/h14,17-18,20-21,24H,8-13,15-16H2,1-7H3/t18-,20-,21-,24-,28-,29+,30+,31-/m0/s1
InChIKeyUALTXKJLXSJJEN-QNVCFHPASA-N
XLogP6.67
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate?
The IUPAC name of methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate (CID 70808127) is methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate?
The InChIKey is UALTXKJLXSJJEN-QNVCFHPASA-N. The full InChI is InChI=1S/C31H43NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19-17-32-36-25(18)19)14-22(33)24-21-16-27(2,3)10-12-31(21,26(34)35-7)13-11-30(24,29)6/h14,17-18,20-21,24H,8-13,15-16H2,1-7H3/t18-,20-,21-,24-,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate?
methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate has a molecular weight of 493.69 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate is sourced from PubChem (CID 70808127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).