[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone

C31H46N2O3 — CID 71528929

IUPAC[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)N4CCCC4)C[C@H](O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C31H46N2O3/c1-21-7-5-16-32(21)17-6-18-36-23-9-11-24-22(19-23)8-10-26-25(24)12-13-31(2)28(34)20-27(29(26)31)30(35)33-14-3-4-15-33/h9,11,19,21,25-29,34H,3-8,10,12-18,20H2,1-2H3/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChIKeyJXYXNOYCHXQKKR-KBLDRHFISA-N
MW494.72 g/mol
LogP5.01
Rot. Bonds6

About [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone

[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone (PubChem CID 71528929) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone
PubChem CID71528929
Molecular FormulaC31H46N2O3
Molecular Weight494.72 g/mol
Exact Mass494.35
IUPAC Name[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)N4CCCC4)C[C@H](O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C31H46N2O3/c1-21-7-5-16-32(21)17-6-18-36-23-9-11-24-22(19-23)8-10-26-25(24)12-13-31(2)28(34)20-27(29(26)31)30(35)33-14-3-4-15-33/h9,11,19,21,25-29,34H,3-8,10,12-18,20H2,1-2H3/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChIKeyJXYXNOYCHXQKKR-KBLDRHFISA-N
XLogP5.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

(4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one
CID 177381109
1-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 177381092
2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 59897428
(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
CID 11202619
(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline
CID 177381087
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine
CID 171346831
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71276381
methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate
CID 126714199
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone (CID 71528929) is [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)N4CCCC4)C[C@H](O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JXYXNOYCHXQKKR-KBLDRHFISA-N. The full InChI is InChI=1S/C31H46N2O3/c1-21-7-5-16-32(21)17-6-18-36-23-9-11-24-22(19-23)8-10-26-25(24)12-13-31(2)28(34)20-27(29(26)31)30(35)33-14-3-4-15-33/h9,11,19,21,25-29,34H,3-8,10,12-18,20H2,1-2H3/t21-,25-,26-,27+,28+,29-,31-/m1/s1.
What are the key properties of [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone?
[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 494.72 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71528929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).