methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate

C28H29N3O3 — CID 59930099

IUPACmethyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate
SMILESCOC(=O)c1cccc2nc3c(c(N)c12)C[C@@]1(C)[C@@H]2Cc4ccc(C)c5c4[C@@]1(CCN2C)C3O5
InChIInChI=1S/C28H29N3O3/c1-14-8-9-15-12-19-27(2)13-17-22(29)20-16(26(32)33-4)6-5-7-18(20)30-23(17)25-28(27,10-11-31(19)3)21(15)24(14)34-25/h5-9,19,25H,10-13H2,1-4H3,(H2,29,30)/t19-,25?,27-,28-/m0/s1
InChIKeyWMQJZFFFSDXHIC-NNKGLRFASA-N
MW455.56 g/mol
LogP4.11
Rot. Bonds1

About methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate

methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate (PubChem CID 59930099) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate
PubChem CID59930099
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate
SMILESCOC(=O)c1cccc2nc3c(c(N)c12)C[C@@]1(C)[C@@H]2Cc4ccc(C)c5c4[C@@]1(CCN2C)C3O5
InChIInChI=1S/C28H29N3O3/c1-14-8-9-15-12-19-27(2)13-17-22(29)20-16(26(32)33-4)6-5-7-18(20)30-23(17)25-28(27,10-11-31(19)3)21(15)24(14)34-25/h5-9,19,25H,10-13H2,1-4H3,(H2,29,30)/t19-,25?,27-,28-/m0/s1
InChIKeyWMQJZFFFSDXHIC-NNKGLRFASA-N
XLogP4.11
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate with MolForge

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Related Compounds

ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene
CID 91271764
ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-amine
CID 158822215
ethane;(1S,2R,19R,27R)-2,5,22,28-tetramethyl-20-oxa-17,28-diazanonacyclo[19.9.1.18,11.01,19.02,27.04,18.06,16.025,31.015,32]dotriaconta-4(18),5,7,11(32),12,14,16,21,23,25(31)-decaene
CID 91599091
ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene
CID 54140649
1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone
CID 91266347
N-[(1S)-2-hydroxy-17-methoxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136660945
N-[(1S)-2,17-dihydroxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136601302
(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one
CID 59930015
(1S,22S)-17-methoxy-23-methyl-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930029
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
CID 58046847
(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58480338

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate?
The IUPAC name of methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate (CID 59930099) is methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate.
What is the SMILES notation for methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate?
The canonical SMILES for methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate is COC(=O)c1cccc2nc3c(c(N)c12)C[C@@]1(C)[C@@H]2Cc4ccc(C)c5c4[C@@]1(CCN2C)C3O5.
What is the InChIKey of methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate?
The InChIKey is WMQJZFFFSDXHIC-NNKGLRFASA-N. The full InChI is InChI=1S/C28H29N3O3/c1-14-8-9-15-12-19-27(2)13-17-22(29)20-16(26(32)33-4)6-5-7-18(20)30-23(17)25-28(27,10-11-31(19)3)21(15)24(14)34-25/h5-9,19,25H,10-13H2,1-4H3,(H2,29,30)/t19-,25?,27-,28-/m0/s1.
What are the key properties of methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate?
methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate is sourced from PubChem (CID 59930099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).