(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid

C28H44N2O6 — CID 87553249

IUPAC(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
SMILESCC1(C)/C(=N/OCCCN)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H40N2O2.C4H4O4/c1-22(2)19-8-6-16-17-7-9-21(27)24(17,4)12-10-18(16)23(19,3)13-11-20(22)26-28-15-5-14-25;5-3(6)1-2-4(7)8/h16-19H,5-15,25H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b26-20+;2-1+/t16-,17-,18-,19?,23+,24-;/m0./s1
InChIKeyKUWCUCRHEGJRIG-UYRAIEOISA-N
MW504.67 g/mol
LogP4.67
Rot. Bonds6

About (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid

(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid (PubChem CID 87553249) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
PubChem CID87553249
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Name(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
SMILESCC1(C)/C(=N/OCCCN)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H40N2O2.C4H4O4/c1-22(2)19-8-6-16-17-7-9-21(27)24(17,4)12-10-18(16)23(19,3)13-11-20(22)26-28-15-5-14-25;5-3(6)1-2-4(7)8/h16-19H,5-15,25H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b26-20+;2-1+/t16-,17-,18-,19?,23+,24-;/m0./s1
InChIKeyKUWCUCRHEGJRIG-UYRAIEOISA-N
XLogP4.67
TPSA139.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid with MolForge

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Related Compounds

(5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;but-2-enedioic acid
CID 160555405
(3E,8R,9S,10R,13S,14S,17S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 25260797
(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87574305
9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate
CID 123592032
(3E,8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-3-[3-(methylamino)propoxyimino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 25261112
[(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid
CID 87709951
(3Z,5S,8R,9S,10R,13S,14S)-3-(4-aminobutoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44578007
methyl (2E)-2-[(3E,5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate;hydrochloride
CID 46906586
(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
CID 87725564
bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-hydroxy-4,4,10,13-tetramethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-yl] (E)-but-2-enedioate
CID 87571650
(2E)-2-[(10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile
CID 87709806
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631

Frequently Asked Questions

What is the IUPAC name of (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?
The IUPAC name of (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid (CID 87553249) is (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid.
What is the SMILES notation for (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?
The canonical SMILES for (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid is CC1(C)/C(=N/OCCCN)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?
The InChIKey is KUWCUCRHEGJRIG-UYRAIEOISA-N. The full InChI is InChI=1S/C24H40N2O2.C4H4O4/c1-22(2)19-8-6-16-17-7-9-21(27)24(17,4)12-10-18(16)23(19,3)13-11-20(22)26-28-15-5-14-25;5-3(6)1-2-4(7)8/h16-19H,5-15,25H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b26-20+;2-1+/t16-,17-,18-,19?,23+,24-;/m0./s1.
What are the key properties of (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid?
(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid has a molecular weight of 504.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 87553249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).