(13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione

C28H39N3O3 — CID 53236372

IUPAC(13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CCC21NC(=O)N(CCN2CCCCCC2)C1=O
InChIInChI=1S/C28H39N3O3/c1-27-12-10-22-21-9-7-20(32)18-19(21)6-8-23(22)24(27)11-13-28(27)25(33)31(26(34)29-28)17-16-30-14-4-2-3-5-15-30/h7,9,18,22-24,32H,2-6,8,10-17H2,1H3,(H,29,34)/t22?,23?,24?,27-,28?/m0/s1
InChIKeyJJNSRLMTEGVQPY-KQLLPRIFSA-N
MW465.64 g/mol
LogP4.41
Rot. Bonds3

About (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione

(13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione (PubChem CID 53236372) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione
PubChem CID53236372
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name(13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CCC21NC(=O)N(CCN2CCCCCC2)C1=O
InChIInChI=1S/C28H39N3O3/c1-27-12-10-22-21-9-7-20(32)18-19(21)6-8-23(22)24(27)11-13-28(27)25(33)31(26(34)29-28)17-16-30-14-4-2-3-5-15-30/h7,9,18,22-24,32H,2-6,8,10-17H2,1H3,(H,29,34)/t22?,23?,24?,27-,28?/m0/s1
InChIKeyJJNSRLMTEGVQPY-KQLLPRIFSA-N
XLogP4.41
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-2-(2-piperidin-1-ylethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 10573637
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;pyrrolidine-1-sulfonic acid
CID 170337833
(8R,9S,13S,14S,17S)-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11209591
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182

Frequently Asked Questions

What is the IUPAC name of (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione (CID 53236372) is (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione is C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC21NC(=O)N(CCN2CCCCCC2)C1=O.
What is the InChIKey of (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione?
The InChIKey is JJNSRLMTEGVQPY-KQLLPRIFSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-27-12-10-22-21-9-7-20(32)18-19(21)6-8-23(22)24(27)11-13-28(27)25(33)31(26(34)29-28)17-16-30-14-4-2-3-5-15-30/h7,9,18,22-24,32H,2-6,8,10-17H2,1H3,(H,29,34)/t22?,23?,24?,27-,28?/m0/s1.
What are the key properties of (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione?
(13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione has a molecular weight of 465.64 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3'-[2-(azepan-1-yl)ethyl]-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 53236372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).