methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate

C32H48N2O4 — CID 90745663

IUPACmethyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(N=O)C[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48N2O4/c1-27(2)11-13-32(26(35)37-8)14-12-31(7)24(20(32)17-27)21(34-36)15-23-29(5)16-19-18-33-38-25(19)28(3,4)22(29)9-10-30(23,31)6/h18,20-24H,9-17H2,1-8H3/t20-,21?,22-,23+,24-,29-,30+,31+,32-/m0/s1
InChIKeyIDNLXICNWANBTM-KOVRQYAGSA-N
MW524.75 g/mol
LogP7.49
Rot. Bonds2

About methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate

methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate (PubChem CID 90745663) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate
PubChem CID90745663
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Namemethyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(N=O)C[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48N2O4/c1-27(2)11-13-32(26(35)37-8)14-12-31(7)24(20(32)17-27)21(34-36)15-23-29(5)16-19-18-33-38-25(19)28(3,4)22(29)9-10-30(23,31)6/h18,20-24H,9-17H2,1-8H3/t20-,21?,22-,23+,24-,29-,30+,31+,32-/m0/s1
InChIKeyIDNLXICNWANBTM-KOVRQYAGSA-N
XLogP7.49
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate with MolForge

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Related Compounds

(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
CID 88951567
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482885
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
ethane;1,8,8,16,23,23-hexamethyl-N-(2,2,2-trifluoroethyl)-12,21-dioxa-20-azaheptacyclo[13.11.0.02,11.05,10.011,13.016,24.018,22]hexacosa-18(22),19-diene-5-carboxamide
CID 143880629
methyl (1S,2R,5S,15S,22S,23R)-22-ethyl-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 158271902
(1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 70692995
methyl (1S,2R,5S,10S,11R,15S,23R,24R)-24-hydroxy-1,2,8,8,15,22,22-heptamethyl-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 59203419
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
methyl (1R,2R,5S,8S,10S,14R,15R,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 51886878
CID 140592348
CID 140592348
(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 138579879
(1S,5R,14S,15R)-1,8,8,15,22,22-hexamethyl-5-[(2,2,2-trifluoroethylamino)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 162565855

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate?
The IUPAC name of methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate (CID 90745663) is methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(N=O)C[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate?
The InChIKey is IDNLXICNWANBTM-KOVRQYAGSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-27(2)11-13-32(26(35)37-8)14-12-31(7)24(20(32)17-27)21(34-36)15-23-29(5)16-19-18-33-38-25(19)28(3,4)22(29)9-10-30(23,31)6/h18,20-24H,9-17H2,1-8H3/t20-,21?,22-,23+,24-,29-,30+,31+,32-/m0/s1.
What are the key properties of methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate?
methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate has a molecular weight of 524.75 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate is sourced from PubChem (CID 90745663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).