[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

C26H27NO7 — CID 162945859

IUPAC[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate
SMILESCC(=O)C[C@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@H](c3cc4c(cc3C[C@H]2OC(C)=O)OCO4)N1C
InChIInChI=1S/C26H27NO7/c1-13(28)7-18-23-17(5-6-19-24(23)33-12-30-19)26(3)22(34-14(2)29)9-15-8-20-21(32-11-31-20)10-16(15)25(26)27(18)4/h5-6,8,10,18,22,25H,7,9,11-12H2,1-4H3/t18-,22+,25-,26+/m0/s1
InChIKeyQNWHWSOSMRYOOT-NZZVAQPWSA-N
MW465.50 g/mol
LogP3.60
Rot. Bonds3

About [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate (PubChem CID 162945859) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate.

Molecular Properties

Compound Name[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate
PubChem CID162945859
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate
SMILESCC(=O)C[C@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@H](c3cc4c(cc3C[C@H]2OC(C)=O)OCO4)N1C
InChIInChI=1S/C26H27NO7/c1-13(28)7-18-23-17(5-6-19-24(23)33-12-30-19)26(3)22(34-14(2)29)9-15-8-20-21(32-11-31-20)10-16(15)25(26)27(18)4/h5-6,8,10,18,22,25H,7,9,11-12H2,1-4H3/t18-,22+,25-,26+/m0/s1
InChIKeyQNWHWSOSMRYOOT-NZZVAQPWSA-N
XLogP3.60
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate with MolForge

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Related Compounds

(1R,24S)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaene
CID 177458691
(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol
CID 146167750
(1S,12S,13S,23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 125180753
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 3637402
[(1R,13S,21S)-3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl] acetate
CID 171904450
(3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl) acetate
CID 121478772
[(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
(1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-24-ol
CID 100981657
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 718909
(1S,12S,13R)-12-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene
CID 10905030
(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol;hydrate
CID 6420008
(1S,12S)-14,15-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 11653279

Frequently Asked Questions

What is the IUPAC name of [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate?
The IUPAC name of [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate (CID 162945859) is [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate.
What is the SMILES notation for [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate?
The canonical SMILES for [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate is CC(=O)C[C@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@H](c3cc4c(cc3C[C@H]2OC(C)=O)OCO4)N1C.
What is the InChIKey of [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate?
The InChIKey is QNWHWSOSMRYOOT-NZZVAQPWSA-N. The full InChI is InChI=1S/C26H27NO7/c1-13(28)7-18-23-17(5-6-19-24(23)33-12-30-19)26(3)22(34-14(2)29)9-15-8-20-21(32-11-31-20)10-16(15)25(26)27(18)4/h5-6,8,10,18,22,25H,7,9,11-12H2,1-4H3/t18-,22+,25-,26+/m0/s1.
What are the key properties of [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate?
[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate has a molecular weight of 465.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate is sourced from PubChem (CID 162945859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).