[(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

C28H40BNO4 — CID 68805048

IUPAC[(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
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NC1CCCCC1)CC2=O
InChIInChI=1S/C28H40BNO4/c1-28-15-14-23-22-13-11-20(29(33)34)16-18(22)10-12-24(23)27(28)19(17-25(28)31)6-5-9-26(32)30-21-7-3-2-4-8-21/h11,13,16,19,21,23-24,27,33-34H,2-10,12,14-15,17H2,1H3,(H,30,32)/t19-,23+,24+,27-,28+/m0/s1
InChIKeyIJADAESYPMYKMB-IWFWZBNXSA-N
MW465.44 g/mol
LogP3.64
Rot. Bonds6

About [(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

[(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 (PubChem CID 68805048) has the molecular formula C28H40BNO4 and a molecular weight of 465.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68805048
Molecular FormulaC28H40BNO4
Molecular Weight465.44 g/mol
Exact Mass465.31
IUPAC Name[(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
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NC1CCCCC1)CC2=O
InChIInChI=1S/C28H40BNO4/c1-28-15-14-23-22-13-11-20(29(33)34)16-18(22)10-12-24(23)27(28)19(17-25(28)31)6-5-9-26(32)30-21-7-3-2-4-8-21/h11,13,16,19,21,23-24,27,33-34H,2-10,12,14-15,17H2,1H3,(H,30,32)/t19-,23+,24+,27-,28+/m0/s1
InChIKeyIJADAESYPMYKMB-IWFWZBNXSA-N
XLogP3.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,15R)-15-[3-(diethylamino)-3-oxopropyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231960
[(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
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide
CID 143047625
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750
4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 58115430
1-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 143047643
N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 143047614
N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
CID 11432089
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NC1CCCCC1)CC2=O.
What is the InChIKey of [(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?
The InChIKey is IJADAESYPMYKMB-IWFWZBNXSA-N. The full InChI is InChI=1S/C28H40BNO4/c1-28-15-14-23-22-13-11-20(29(33)34)16-18(22)10-12-24(23)27(28)19(17-25(28)31)6-5-9-26(32)30-21-7-3-2-4-8-21/h11,13,16,19,21,23-24,27,33-34H,2-10,12,14-15,17H2,1H3,(H,30,32)/t19-,23+,24+,27-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 465.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68805048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).