[(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate

C31H47NO4 — CID 23272098

IUPAC[(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C(CCC2C1)C1C(C3)C2CN3C[C@H](C)CCC3[C@H](C)C2C[C@H]1OC(C)=O
InChIInChI=1S/C31H47NO4/c1-17-6-9-28-18(2)24-14-29(36-20(4)34)30-23-8-7-21-12-22(35-19(3)33)10-11-31(21,5)27(23)13-25(30)26(24)16-32(28)15-17/h17-18,21-22,24-26,28-30H,6-16H2,1-5H3/t17-,18-,21?,22+,24?,25?,26?,28?,29-,30?,31+/m1/s1
InChIKeyVXBDDYBWHQUREG-IRKLVGNCSA-N
MW497.72 g/mol
LogP5.77
Rot. Bonds2

About [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate

[(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate (PubChem CID 23272098) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate.

Molecular Properties

Compound Name[(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate
PubChem CID23272098
Molecular FormulaC31H47NO4
Molecular Weight497.72 g/mol
Exact Mass497.35
IUPAC Name[(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C(CCC2C1)C1C(C3)C2CN3C[C@H](C)CCC3[C@H](C)C2C[C@H]1OC(C)=O
InChIInChI=1S/C31H47NO4/c1-17-6-9-28-18(2)24-14-29(36-20(4)34)30-23-8-7-21-12-22(35-19(3)33)10-11-31(21,5)27(23)13-25(30)26(24)16-32(28)15-17/h17-18,21-22,24-26,28-30H,6-16H2,1-5H3/t17-,18-,21?,22+,24?,25?,26?,28?,29-,30?,31+/m1/s1
InChIKeyVXBDDYBWHQUREG-IRKLVGNCSA-N
XLogP5.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate with MolForge

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Related Compounds

[(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 176519975
(6R,9S,10R,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-14-ene-17,20-diol
CID 23265645
[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
CID 170212442
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(1R,2S,6S,9S,10S,11R,14S,15S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 124746344
[(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 14240932
[16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363177
(1R,2R,6R,9R,10R,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943680
(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
CID 162976863
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363425

Frequently Asked Questions

What is the IUPAC name of [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate?
The IUPAC name of [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate (CID 23272098) is [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate.
What is the SMILES notation for [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate?
The canonical SMILES for [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=C(CCC2C1)C1C(C3)C2CN3C[C@H](C)CCC3[C@H](C)C2C[C@H]1OC(C)=O.
What is the InChIKey of [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate?
The InChIKey is VXBDDYBWHQUREG-IRKLVGNCSA-N. The full InChI is InChI=1S/C31H47NO4/c1-17-6-9-28-18(2)24-14-29(36-20(4)34)30-23-8-7-21-12-22(35-19(3)33)10-11-31(21,5)27(23)13-25(30)26(24)16-32(28)15-17/h17-18,21-22,24-26,28-30H,6-16H2,1-5H3/t17-,18-,21?,22+,24?,25?,26?,28?,29-,30?,31+/m1/s1.
What are the key properties of [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate?
[(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate has a molecular weight of 497.72 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,10R,13R,20S,23S)-13-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-en-20-yl] acetate is sourced from PubChem (CID 23272098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).