[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate

C32H50N2O5 — CID 11071623

IUPAC[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate
SMILESCCN(CC)CC(CN1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O)OC(=O)C1CC1
InChIInChI=1S/C32H50N2O5/c1-5-33(6-2)18-23(38-28(36)21-7-8-21)19-34-20-32(39-29(34)37)16-15-30(3)22(17-32)9-10-24-25-11-12-27(35)31(25,4)14-13-26(24)30/h21-26H,5-20H2,1-4H3/t22-,23?,24-,25-,26-,30-,31-,32+/m0/s1
InChIKeyMQKNORUBDOXZJX-AMAOVDTQSA-N
MW542.76 g/mol
LogP5.45
Rot. Bonds8

About [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate

[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate (PubChem CID 11071623) has the molecular formula C32H50N2O5 and a molecular weight of 542.76 g/mol. Its IUPAC name is [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate
PubChem CID11071623
Molecular FormulaC32H50N2O5
Molecular Weight542.76 g/mol
Exact Mass542.37
IUPAC Name[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate
SMILESCCN(CC)CC(CN1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O)OC(=O)C1CC1
InChIInChI=1S/C32H50N2O5/c1-5-33(6-2)18-23(38-28(36)21-7-8-21)19-34-20-32(39-29(34)37)16-15-30(3)22(17-32)9-10-24-25-11-12-27(35)31(25,4)14-13-26(24)30/h21-26H,5-20H2,1-4H3/t22-,23?,24-,25-,26-,30-,31-,32+/m0/s1
InChIKeyMQKNORUBDOXZJX-AMAOVDTQSA-N
XLogP5.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate with MolForge

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Related Compounds

(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-(oxiran-2-ylmethyl)spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 11729097
methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate
CID 123206990
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4'-oxetane]-2',17-dione
CID 11809684
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
N-(3-ethoxypropyl)-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]cyclopropanecarboxamide
CID 11005230
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351

Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate (CID 11071623) is [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate is CCN(CC)CC(CN1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O)OC(=O)C1CC1.
What is the InChIKey of [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate?
The InChIKey is MQKNORUBDOXZJX-AMAOVDTQSA-N. The full InChI is InChI=1S/C32H50N2O5/c1-5-33(6-2)18-23(38-28(36)21-7-8-21)19-34-20-32(39-29(34)37)16-15-30(3)22(17-32)9-10-24-25-11-12-27(35)31(25,4)14-13-26(24)30/h21-26H,5-20H2,1-4H3/t22-,23?,24-,25-,26-,30-,31-,32+/m0/s1.
What are the key properties of [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate?
[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate has a molecular weight of 542.76 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 11071623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).