(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione

C22H28O3 — CID 57065400

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione
SMILESC#CCC1CC2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)C(=O)C[C@H]3[C@H]12
InChIInChI=1S/C22H28O3/c1-4-5-13-10-14-11-15(23)6-8-21(14,2)16-7-9-22(3)17(19(13)16)12-18(24)20(22)25/h1,13-14,16-17,19H,5-12H2,2-3H3/t13?,14?,16-,17+,19-,21+,22+/m1/s1
InChIKeyLBEDMUZOYQASCO-WOIPMZMESA-N
MW340.46 g/mol
LogP3.60
Rot. Bonds1

About (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione

(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione (PubChem CID 57065400) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione
PubChem CID57065400
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione
SMILESC#CCC1CC2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)C(=O)C[C@H]3[C@H]12
InChIInChI=1S/C22H28O3/c1-4-5-13-10-14-11-15(23)6-8-21(14,2)16-7-9-22(3)17(19(13)16)12-18(24)20(22)25/h1,13-14,16-17,19H,5-12H2,2-3H3/t13?,14?,16-,17+,19-,21+,22+/m1/s1
InChIKeyLBEDMUZOYQASCO-WOIPMZMESA-N
XLogP3.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione (CID 57065400) is (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione is C#CCC1CC2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)C(=O)C[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione?
The InChIKey is LBEDMUZOYQASCO-WOIPMZMESA-N. The full InChI is InChI=1S/C22H28O3/c1-4-5-13-10-14-11-15(23)6-8-21(14,2)16-7-9-22(3)17(19(13)16)12-18(24)20(22)25/h1,13-14,16-17,19H,5-12H2,2-3H3/t13?,14?,16-,17+,19-,21+,22+/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione?
(8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione has a molecular weight of 340.46 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-7-prop-2-ynyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,16,17-trione is sourced from PubChem (CID 57065400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).