[(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

C27H33BN2O4 — CID 69231902

IUPAC[(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
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCC(=O)NCc1cccnc1)CC2=O
InChIInChI=1S/C27H33BN2O4/c1-27-11-10-22-21-8-6-20(28(33)34)13-18(21)4-7-23(22)26(27)19(14-24(27)31)5-9-25(32)30-16-17-3-2-12-29-15-17/h2-3,6,8,12-13,15,19,22-23,26,33-34H,4-5,7,9-11,14,16H2,1H3,(H,30,32)/t19?,22?,23?,26?,27-/m1/s1
InChIKeyKPGBCHCLZDRGIG-DDABJLHWSA-N
MW460.38 g/mol
LogP2.51
Rot. Bonds6

About [(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

[(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 (PubChem CID 69231902) has the molecular formula C27H33BN2O4 and a molecular weight of 460.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69231902
Molecular FormulaC27H33BN2O4
Molecular Weight460.38 g/mol
Exact Mass460.25
IUPAC Name[(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
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCC(=O)NCc1cccnc1)CC2=O
InChIInChI=1S/C27H33BN2O4/c1-27-11-10-22-21-8-6-20(28(33)34)13-18(21)4-7-23(22)26(27)19(14-24(27)31)5-9-25(32)30-16-17-3-2-12-29-15-17/h2-3,6,8,12-13,15,19,22-23,26,33-34H,4-5,7,9-11,14,16H2,1H3,(H,30,32)/t19?,22?,23?,26?,27-/m1/s1
InChIKeyKPGBCHCLZDRGIG-DDABJLHWSA-N
XLogP2.51
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
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
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
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
[(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
[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 143681779
4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide
CID 167036028
sodium;hydride;4-[[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 175061473
4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide
CID 154999181
3-(2-chloro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123599068

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCC(=O)NCc1cccnc1)CC2=O.
What is the InChIKey of [(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?
The InChIKey is KPGBCHCLZDRGIG-DDABJLHWSA-N. The full InChI is InChI=1S/C27H33BN2O4/c1-27-11-10-22-21-8-6-20(28(33)34)13-18(21)4-7-23(22)26(27)19(14-24(27)31)5-9-25(32)30-16-17-3-2-12-29-15-17/h2-3,6,8,12-13,15,19,22-23,26,33-34H,4-5,7,9-11,14,16H2,1H3,(H,30,32)/t19?,22?,23?,26?,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69231902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).