[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate

C24H26N2O7 — CID 100883355

IUPAC[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate
SMILESCOc1cc2c(cc1OC)N(C(C)=O)[C@@](C)(OC(C)=O)N1c3cc4c(cc3CC[C@@H]21)OCO4
InChIInChI=1S/C24H26N2O7/c1-13(27)25-19-11-21(30-5)20(29-4)9-16(19)17-7-6-15-8-22-23(32-12-31-22)10-18(15)26(17)24(25,3)33-14(2)28/h8-11,17H,6-7,12H2,1-5H3/t17-,24+/m0/s1
InChIKeyLWYBAEZAWAZUJM-BXKMTCNYSA-N
MW454.48 g/mol
LogP3.53
Rot. Bonds3

About [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate

[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate (PubChem CID 100883355) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate.

Molecular Properties

Compound Name[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate
PubChem CID100883355
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate
SMILESCOc1cc2c(cc1OC)N(C(C)=O)[C@@](C)(OC(C)=O)N1c3cc4c(cc3CC[C@@H]21)OCO4
InChIInChI=1S/C24H26N2O7/c1-13(27)25-19-11-21(30-5)20(29-4)9-16(19)17-7-6-15-8-22-23(32-12-31-22)10-18(15)26(17)24(25,3)33-14(2)28/h8-11,17H,6-7,12H2,1-5H3/t17-,24+/m0/s1
InChIKeyLWYBAEZAWAZUJM-BXKMTCNYSA-N
XLogP3.53
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate with MolForge

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Related Compounds

[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
2,3,9,10-tetramethoxy-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazolin-6-one
CID 12693390
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289
6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 154209105
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
CID 155533758
[(3R,3aS,6R,6aR)-3-hydroxy-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
CID 171126233
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
CID 102036700
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
[(8R,9R,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 102189868

Frequently Asked Questions

What is the IUPAC name of [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate?
The IUPAC name of [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate (CID 100883355) is [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate.
What is the SMILES notation for [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate?
The canonical SMILES for [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate is COc1cc2c(cc1OC)N(C(C)=O)[C@@](C)(OC(C)=O)N1c3cc4c(cc3CC[C@@H]21)OCO4.
What is the InChIKey of [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate?
The InChIKey is LWYBAEZAWAZUJM-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-13(27)25-19-11-21(30-5)20(29-4)9-16(19)17-7-6-15-8-22-23(32-12-31-22)10-18(15)26(17)24(25,3)33-14(2)28/h8-11,17H,6-7,12H2,1-5H3/t17-,24+/m0/s1.
What are the key properties of [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate?
[(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate has a molecular weight of 454.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,21S)-20-acetyl-16,17-dimethoxy-21-methyl-5,7-dioxa-1,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaen-21-yl] acetate is sourced from PubChem (CID 100883355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).