[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate

C26H37BrO7 — CID 72740722

IUPAC[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
SMILESCC(=O)OCC(Br)C1(C)CC=C2C(C1)C(O)CC1C2(C)CC(OC(C)=O)C2CC21COC(C)=O
InChIInChI=1S/C26H37BrO7/c1-14(28)32-12-23(27)24(4)7-6-18-17(9-24)20(31)8-22-25(18,5)11-21(34-16(3)30)19-10-26(19,22)13-33-15(2)29/h6,17,19-23,31H,7-13H2,1-5H3
InChIKeyNVKPDTRBPDKUME-UHFFFAOYSA-N
MW541.48 g/mol
LogP3.95
Rot. Bonds6

About [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate

[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate (PubChem CID 72740722) has the molecular formula C26H37BrO7 and a molecular weight of 541.48 g/mol. Its IUPAC name is [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate.

Molecular Properties

Compound Name[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
PubChem CID72740722
Molecular FormulaC26H37BrO7
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
SMILESCC(=O)OCC(Br)C1(C)CC=C2C(C1)C(O)CC1C2(C)CC(OC(C)=O)C2CC21COC(C)=O
InChIInChI=1S/C26H37BrO7/c1-14(28)32-12-23(27)24(4)7-6-18-17(9-24)20(31)8-22-25(18,5)11-21(34-16(3)30)19-10-26(19,22)13-33-15(2)29/h6,17,19-23,31H,7-13H2,1-5H3
InChIKeyNVKPDTRBPDKUME-UHFFFAOYSA-N
XLogP3.95
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate with MolForge

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Related Compounds

[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate
CID 22832355
[(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
CID 15385757
[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
CID 163042394
[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 11031609
[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 56600067
[(4aR,6aR,6bR,8aS,10S,12aS,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 163079198
[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 22832203
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate
CID 162886798
[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
CID 66708403
[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 122229384

Frequently Asked Questions

What is the IUPAC name of [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate?
The IUPAC name of [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate (CID 72740722) is [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate.
What is the SMILES notation for [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate?
The canonical SMILES for [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate is CC(=O)OCC(Br)C1(C)CC=C2C(C1)C(O)CC1C2(C)CC(OC(C)=O)C2CC21COC(C)=O.
What is the InChIKey of [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate?
The InChIKey is NVKPDTRBPDKUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BrO7/c1-14(28)32-12-23(27)24(4)7-6-18-17(9-24)20(31)8-22-25(18,5)11-21(34-16(3)30)19-10-26(19,22)13-33-15(2)29/h6,17,19-23,31H,7-13H2,1-5H3.
What are the key properties of [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate?
[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate has a molecular weight of 541.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate is sourced from PubChem (CID 72740722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).