[(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

C25H36BNO4 — CID 69231960

IUPAC[(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
SMILESCCN(CC)C(=O)CC[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C25H36BNO4/c1-4-27(5-2)23(29)11-7-17-15-22(28)25(3)13-12-20-19-10-8-18(26(30)31)14-16(19)6-9-21(20)24(17)25/h8,10,14,17,20-21,24,30-31H,4-7,9,11-13,15H2,1-3H3/t17-,20-,21-,24+,25-/m1/s1
InChIKeyFFRXKSAKHOVVKD-WVJYQVJNSA-N
MW425.38 g/mol
LogP2.67
Rot. Bonds6

About [(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

[(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 (PubChem CID 69231960) has the molecular formula C25H36BNO4 and a molecular weight of 425.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69231960
Molecular FormulaC25H36BNO4
Molecular Weight425.38 g/mol
Exact Mass425.27
IUPAC Name[(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
SMILESCCN(CC)C(=O)CC[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C25H36BNO4/c1-4-27(5-2)23(29)11-7-17-15-22(28)25(3)13-12-20-19-10-8-18(26(30)31)14-16(19)6-9-21(20)24(17)25/h8,10,14,17,20-21,24,30-31H,4-7,9,11-13,15H2,1-3H3/t17-,20-,21-,24+,25-/m1/s1
InChIKeyFFRXKSAKHOVVKD-WVJYQVJNSA-N
XLogP2.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806997
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-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
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
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
(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
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)C(=O)CC[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@H]12.
What is the InChIKey of [(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?
The InChIKey is FFRXKSAKHOVVKD-WVJYQVJNSA-N. The full InChI is InChI=1S/C25H36BNO4/c1-4-27(5-2)23(29)11-7-17-15-22(28)25(3)13-12-20-19-10-8-18(26(30)31)14-16(19)6-9-21(20)24(17)25/h8,10,14,17,20-21,24,30-31H,4-7,9,11-13,15H2,1-3H3/t17-,20-,21-,24+,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 425.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69231960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).