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

C41H53ClN2O3 — CID 129072459

IUPACbenzyl (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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cc(C=NO)c(Cl)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H53ClN2O3/c1-25-15-18-41(36(45)47-24-27-11-9-8-10-12-27)20-19-39(6)30(33(41)26(25)2)13-14-32-38(5)22-28-21-29(23-43-46)35(42)44-34(28)37(3,4)31(38)16-17-40(32,39)7/h8-13,21,23,25-26,31-33,46H,14-20,22,24H2,1-7H3/t25-,26+,31+,32-,33+,38+,39-,40-,41+/m1/s1
InChIKeyUBKADIOHGLENRH-CFKCVSAPSA-N
MW657.34 g/mol
LogP9.96
Rot. Bonds4

About 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

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 (PubChem CID 129072459) has the molecular formula C41H53ClN2O3 and a molecular weight of 657.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID129072459
Molecular FormulaC41H53ClN2O3
Molecular Weight657.34 g/mol
Exact Mass656.37
IUPAC Namebenzyl (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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cc(C=NO)c(Cl)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H53ClN2O3/c1-25-15-18-41(36(45)47-24-27-11-9-8-10-12-27)20-19-39(6)30(33(41)26(25)2)13-14-32-38(5)22-28-21-29(23-43-46)35(42)44-34(28)37(3,4)31(38)16-17-40(32,39)7/h8-13,21,23,25-26,31-33,46H,14-20,22,24H2,1-7H3/t25-,26+,31+,32-,33+,38+,39-,40-,41+/m1/s1
InChIKeyUBKADIOHGLENRH-CFKCVSAPSA-N
XLogP9.96
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.34
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 (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,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 (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)-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
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
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
6-carbamoyl-7-chloro-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-carboxylic acid
CID 135359054
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
(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,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)-2,7,10,10,14,15,21,22-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cc(C=NO)c(Cl)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of 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?
The InChIKey is UBKADIOHGLENRH-CFKCVSAPSA-N. The full InChI is InChI=1S/C41H53ClN2O3/c1-25-15-18-41(36(45)47-24-27-11-9-8-10-12-27)20-19-39(6)30(33(41)26(25)2)13-14-32-38(5)22-28-21-29(23-43-46)35(42)44-34(28)37(3,4)31(38)16-17-40(32,39)7/h8-13,21,23,25-26,31-33,46H,14-20,22,24H2,1-7H3/t25-,26+,31+,32-,33+,38+,39-,40-,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.34 g/mol, XLogP of 9.96, 4 rotatable bonds, 1 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)-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 is sourced from PubChem (CID 129072459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).