(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C33H37NO2 — CID 66624320

IUPAC(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@@H](CNCc1ccccc1)CC2=O
InChIInChI=1S/C33H37NO2/c1-33-17-16-29-28-15-13-27(36-22-24-10-6-3-7-11-24)18-25(28)12-14-30(29)32(33)26(19-31(33)35)21-34-20-23-8-4-2-5-9-23/h2-11,13,15,18,26,29-30,32,34H,12,14,16-17,19-22H2,1H3/t26-,29-,30-,32+,33-/m1/s1
InChIKeyCXPXQMDOTSKFCL-BBMMXVJJSA-N
MW479.66 g/mol
LogP6.71
Rot. Bonds7

About (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 66624320) has the molecular formula C33H37NO2 and a molecular weight of 479.66 g/mol. Its IUPAC name is (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID66624320
Molecular FormulaC33H37NO2
Molecular Weight479.66 g/mol
Exact Mass479.28
IUPAC Name(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@@H](CNCc1ccccc1)CC2=O
InChIInChI=1S/C33H37NO2/c1-33-17-16-29-28-15-13-27(36-22-24-10-6-3-7-11-24)18-25(28)12-14-30(29)32(33)26(19-31(33)35)21-34-20-23-8-4-2-5-9-23/h2-11,13,15,18,26,29-30,32,34H,12,14,16-17,19-22H2,1H3/t26-,29-,30-,32+,33-/m1/s1
InChIKeyCXPXQMDOTSKFCL-BBMMXVJJSA-N
XLogP6.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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
methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate
CID 66859249
(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87668825
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
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 66623755
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
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524903
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
(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,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 66624320) is (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@@H](CNCc1ccccc1)CC2=O.
What is the InChIKey of (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is CXPXQMDOTSKFCL-BBMMXVJJSA-N. The full InChI is InChI=1S/C33H37NO2/c1-33-17-16-29-28-15-13-27(36-22-24-10-6-3-7-11-24)18-25(28)12-14-30(29)32(33)26(19-31(33)35)21-34-20-23-8-4-2-5-9-23/h2-11,13,15,18,26,29-30,32,34H,12,14,16-17,19-22H2,1H3/t26-,29-,30-,32+,33-/m1/s1.
What are the key properties of (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 479.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 66624320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).