[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

C30H36BF2NO5 — CID 69231188

IUPAC[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc3c(c1)OCO3)CC2(F)F
InChIInChI=1S/C30H36BF2NO5/c1-29-12-11-23-22-9-7-21(31(36)37)14-19(22)6-8-24(23)28(29)20(15-30(29,32)33)3-2-4-27(35)34-16-18-5-10-25-26(13-18)39-17-38-25/h5,7,9-10,13-14,20,23-24,28,36-37H,2-4,6,8,11-12,15-17H2,1H3,(H,34,35)/t20-,23+,24+,28-,29-/m0/s1
InChIKeyHCADGASSLZWWKF-SBYWZXRTSA-N
MW539.43 g/mol
LogP4.30
Rot. Bonds7

About [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 69231188) has the molecular formula C30H36BF2NO5 and a molecular weight of 539.43 g/mol. Its IUPAC name is [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

Molecular Properties

Compound Name[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID69231188
Molecular FormulaC30H36BF2NO5
Molecular Weight539.43 g/mol
Exact Mass539.27
IUPAC Name[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc3c(c1)OCO3)CC2(F)F
InChIInChI=1S/C30H36BF2NO5/c1-29-12-11-23-22-9-7-21(31(36)37)14-19(22)6-8-24(23)28(29)20(15-30(29,32)33)3-2-4-27(35)34-16-18-5-10-25-26(13-18)39-17-38-25/h5,7,9-10,13-14,20,23-24,28,36-37H,2-4,6,8,11-12,15-17H2,1H3,(H,34,35)/t20-,23+,24+,28-,29-/m0/s1
InChIKeyHCADGASSLZWWKF-SBYWZXRTSA-N
XLogP4.30
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
CID 87696362
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806210
[(8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 59822063
5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide
CID 143335696
[(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805907
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 66859246
N-(1,3-benzodioxol-5-ylmethyl)-4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15948913
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805048
[(13S,15R)-13-methyl-17-oxo-15-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231902
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
(8R,9S,13S,14S,15R)-15-[6-(1,3-benzodioxol-5-yl)-4-oxohexyl]-3-hydroxy-13-methyl-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115443
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The IUPAC name of [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 69231188) is [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.
What is the SMILES notation for [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The canonical SMILES for [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc3c(c1)OCO3)CC2(F)F.
What is the InChIKey of [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is HCADGASSLZWWKF-SBYWZXRTSA-N. The full InChI is InChI=1S/C30H36BF2NO5/c1-29-12-11-23-22-9-7-21(31(36)37)14-19(22)6-8-24(23)28(29)20(15-30(29,32)33)3-2-4-27(35)34-16-18-5-10-25-26(13-18)39-17-38-25/h5,7,9-10,13-14,20,23-24,28,36-37H,2-4,6,8,11-12,15-17H2,1H3,(H,34,35)/t20-,23+,24+,28-,29-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 539.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 69231188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).