[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C27H37BrO7 — CID 70446434

IUPAC[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOCO[C@]1(C(=O)COC(C)=O)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)C(O)C[C@@]21C
InChIInChI=1S/C27H37BrO7/c1-15-9-21-20-10-16(2)27(35-14-33-6,23(32)13-34-17(3)29)25(20,5)12-22(31)26(21,28)24(4)8-7-18(30)11-19(15)24/h7-8,11,15-16,20-22,31H,9-10,12-14H2,1-6H3/t15?,16?,20-,21-,22?,24-,25-,26-,27-/m0/s1
InChIKeyNLLVQCRXJKXKSZ-CGNDESGBSA-N
MW553.49 g/mol
LogP3.77
Rot. Bonds6

About [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70446434) has the molecular formula C27H37BrO7 and a molecular weight of 553.49 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70446434
Molecular FormulaC27H37BrO7
Molecular Weight553.49 g/mol
Exact Mass552.17
IUPAC Name[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOCO[C@]1(C(=O)COC(C)=O)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)C(O)C[C@@]21C
InChIInChI=1S/C27H37BrO7/c1-15-9-21-20-10-16(2)27(35-14-33-6,23(32)13-34-17(3)29)25(20,5)12-22(31)26(21,28)24(4)8-7-18(30)11-19(15)24/h7-8,11,15-16,20-22,31H,9-10,12-14H2,1-6H3/t15?,16?,20-,21-,22?,24-,25-,26-,27-/m0/s1
InChIKeyNLLVQCRXJKXKSZ-CGNDESGBSA-N
XLogP3.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70560621
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70519006
[2-[(8R,9R,11S,13S,14S,16S)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 169435303
[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88834103
(6S,8S,9R,10S,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13324913
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810596
[2-[(9R,11S,16R,17S)-9-bromo-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 167335345
[2-[(8S,9R,10S,13S,14S,17R)-6-fluoro-9,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70552504
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70349437
[2-[(7R,8R,9R,10S,11S,13S,14S,16R,17R)-9-bromo-7-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806087
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-(2-bromoacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797259
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70446434) is [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is COCO[C@]1(C(=O)COC(C)=O)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)C(O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is NLLVQCRXJKXKSZ-CGNDESGBSA-N. The full InChI is InChI=1S/C27H37BrO7/c1-15-9-21-20-10-16(2)27(35-14-33-6,23(32)13-34-17(3)29)25(20,5)12-22(31)26(21,28)24(4)8-7-18(30)11-19(15)24/h7-8,11,15-16,20-22,31H,9-10,12-14H2,1-6H3/t15?,16?,20-,21-,22?,24-,25-,26-,27-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 553.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70446434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).