(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

C21H30O2 — CID 57018392

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC=C1C(=C)[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(O)CC[C@@H]32)CC1O
InChIInChI=1S/C21H30O2/c1-12-13(2)21(4)14(11-18(12)22)5-6-15-16-7-8-19(23)20(16,3)10-9-17(15)21/h5,15-19,22-23H,1-2,6-11H2,3-4H3/t15-,16-,17+,18?,19?,20-,21-/m0/s1
InChIKeyGTZMDXZWJGPZTK-MYOHSXTMSA-N
MW314.47 g/mol
LogP4.00
Rot. Bonds

About (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57018392) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID57018392
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC=C1C(=C)[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(O)CC[C@@H]32)CC1O
InChIInChI=1S/C21H30O2/c1-12-13(2)21(4)14(11-18(12)22)5-6-15-16-7-8-19(23)20(16,3)10-9-17(15)21/h5,15-19,22-23H,1-2,6-11H2,3-4H3/t15-,16-,17+,18?,19?,20-,21-/m0/s1
InChIKeyGTZMDXZWJGPZTK-MYOHSXTMSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbaldehyde
CID 57180454
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691
(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-sulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87856656
(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 91294773
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99566781
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 57018392) is (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is C=C1C(=C)[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(O)CC[C@@H]32)CC1O.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GTZMDXZWJGPZTK-MYOHSXTMSA-N. The full InChI is InChI=1S/C21H30O2/c1-12-13(2)21(4)14(11-18(12)22)5-6-15-16-7-8-19(23)20(16,3)10-9-17(15)21/h5,15-19,22-23H,1-2,6-11H2,3-4H3/t15-,16-,17+,18?,19?,20-,21-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 314.47 g/mol, XLogP of 4.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57018392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).