(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate

C25H35NO3 — CID 158896777

IUPAC(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
SMILESO.[H]/N=C1/C=C2CC(C3CC3)C3C(CC[C@@]4(CC)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1
InChIInChI=1S/C25H33NO2.H2O/c1-2-24-10-7-19-18-6-5-17(26)13-16(18)14-20(15-3-4-15)23(19)21(24)8-11-25(24)12-9-22(27)28-25;/h9,12-13,15,18-21,23,26H,2-8,10-11,14H2,1H3;1H2/b26-17+;/t18-,19?,20?,21?,23?,24-,25+;/m0./s1
InChIKeyQXLDQRYLZAUZQI-UZXSMEJJSA-N
MW397.56 g/mol
LogP4.63
Rot. Bonds2

About (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate

(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate (PubChem CID 158896777) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate.

Molecular Properties

Compound Name(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
PubChem CID158896777
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
SMILESO.[H]/N=C1/C=C2CC(C3CC3)C3C(CC[C@@]4(CC)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1
InChIInChI=1S/C25H33NO2.H2O/c1-2-24-10-7-19-18-6-5-17(26)13-16(18)14-20(15-3-4-15)23(19)21(24)8-11-25(24)12-9-22(27)28-25;/h9,12-13,15,18-21,23,26H,2-8,10-11,14H2,1H3;1H2/b26-17+;/t18-,19?,20?,21?,23?,24-,25+;/m0./s1
InChIKeyQXLDQRYLZAUZQI-UZXSMEJJSA-N
XLogP4.63
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate with MolForge

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Related Compounds

(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115340
(10R,13S,17R)-7,13-diethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115342
(5R,10'R,14'S)-14'-ethyl-7'-hydroxyiminospiro[furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2-one
CID 158031618
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
CID 58115322
CID 58115322
(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115366
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(13S,17R)-7,13-diethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 123675578
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-cyclopropyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092637
(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115335
13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827556
buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827590

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate?
The IUPAC name of (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate (CID 158896777) is (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate.
What is the SMILES notation for (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate?
The canonical SMILES for (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate is O.[H]/N=C1/C=C2CC(C3CC3)C3C(CC[C@@]4(CC)C3CC[C@@]43C=CC(=O)O3)[C@H]2CC1.
What is the InChIKey of (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate?
The InChIKey is QXLDQRYLZAUZQI-UZXSMEJJSA-N. The full InChI is InChI=1S/C25H33NO2.H2O/c1-2-24-10-7-19-18-6-5-17(26)13-16(18)14-20(15-3-4-15)23(19)21(24)8-11-25(24)12-9-22(27)28-25;/h9,12-13,15,18-21,23,26H,2-8,10-11,14H2,1H3;1H2/b26-17+;/t18-,19?,20?,21?,23?,24-,25+;/m0./s1.
What are the key properties of (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate?
(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate has a molecular weight of 397.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate is sourced from PubChem (CID 158896777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).