(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C21H26O3 — CID 88794782

IUPAC(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C(=C)[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O3/c1-12-13(2)21(11-22)14(10-18(12)23)4-5-15-16-6-7-19(24)20(16,3)9-8-17(15)21/h10,15-17,22H,1-2,4-9,11H2,3H3/t15-,16-,17+,20-,21-/m0/s1
InChIKeyFRYYDQVKEOFFDA-QIBQCXCESA-N
MW326.44 g/mol
LogP3.39
Rot. Bonds1

About (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 88794782) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID88794782
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C(=C)[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O3/c1-12-13(2)21(11-22)14(10-18(12)23)4-5-15-16-6-7-19(24)20(16,3)9-8-17(15)21/h10,15-17,22H,1-2,4-9,11H2,3H3/t15-,16-,17+,20-,21-/m0/s1
InChIKeyFRYYDQVKEOFFDA-QIBQCXCESA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11056619
(8S,9R,10R,13R,14R)-10,13-dimethyl-3-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124900921
(2R,8R,9S,10S,13S,14S)-2-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14779106
(2R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10990722
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 88794782) is (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C=C1C(=C)[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FRYYDQVKEOFFDA-QIBQCXCESA-N. The full InChI is InChI=1S/C21H26O3/c1-12-13(2)21(11-22)14(10-18(12)23)4-5-15-16-6-7-19(24)20(16,3)9-8-17(15)21/h10,15-17,22H,1-2,4-9,11H2,3H3/t15-,16-,17+,20-,21-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 326.44 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 88794782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).