benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate

C40H54N2O3 — CID 129072318

IUPACbenzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
SMILESCOc1ncnc2c1C[C@]1(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C
InChIInChI=1S/C40H54N2O3/c1-25-16-19-40(35(43)45-23-27-12-10-9-11-13-27)21-20-38(6)29(32(40)26(25)2)14-15-31-37(5)22-28-33(41-24-42-34(28)44-8)36(3,4)30(37)17-18-39(31,38)7/h9-14,24-26,30-32H,15-23H2,1-8H3/t25-,26+,30+,31-,32+,37+,38-,39-,40+/m1/s1
InChIKeySOZKBEMORVXIMW-KOBAFNMOSA-N
MW610.88 g/mol
LogP8.90
Rot. Bonds4

About benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate

benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate (PubChem CID 129072318) has the molecular formula C40H54N2O3 and a molecular weight of 610.88 g/mol. Its IUPAC name is benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
PubChem CID129072318
Molecular FormulaC40H54N2O3
Molecular Weight610.88 g/mol
Exact Mass610.41
IUPAC Namebenzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
SMILESCOc1ncnc2c1C[C@]1(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C
InChIInChI=1S/C40H54N2O3/c1-25-16-19-40(35(43)45-23-27-12-10-9-11-13-27)21-20-38(6)29(32(40)26(25)2)14-15-31-37(5)22-28-33(41-24-42-34(28)44-8)36(3,4)30(37)17-18-39(31,38)7/h9-14,24-26,30-32H,15-23H2,1-8H3/t25-,26+,30+,31-,32+,37+,38-,39-,40+/m1/s1
InChIKeySOZKBEMORVXIMW-KOBAFNMOSA-N
XLogP8.90
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate with MolForge

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Related Compounds

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 91932274
benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
CID 129072442
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 174174655
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 174174749
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129072387
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid
CID 129072397
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 174174771
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetamido-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129072471
benzyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-11-bromo-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 129072393
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 174174783
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-6-(hydroxyiminomethyl)-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 129072459
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 25155599

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?
The IUPAC name of benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate (CID 129072318) is benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate.
What is the SMILES notation for benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?
The canonical SMILES for benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate is COc1ncnc2c1C[C@]1(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C.
What is the InChIKey of benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?
The InChIKey is SOZKBEMORVXIMW-KOBAFNMOSA-N. The full InChI is InChI=1S/C40H54N2O3/c1-25-16-19-40(35(43)45-23-27-12-10-9-11-13-27)21-20-38(6)29(32(40)26(25)2)14-15-31-37(5)22-28-33(41-24-42-34(28)44-8)36(3,4)30(37)17-18-39(31,38)7/h9-14,24-26,30-32H,15-23H2,1-8H3/t25-,26+,30+,31-,32+,37+,38-,39-,40+/m1/s1.
What are the key properties of benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate has a molecular weight of 610.88 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate is sourced from PubChem (CID 129072318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).