(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione

C19H28O4 — CID 91015295

IUPAC(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione
SMILESC[C@]12CCC(O)CC1C(=O)C(=O)C1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C19H28O4/c1-18-7-5-10(20)9-13(18)16(22)17(23)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h10-15,20-21H,3-9H2,1-2H3/t10?,11?,12?,13?,14-,15?,18+,19-/m0/s1
InChIKeyCOAFHWISZKWHBX-NNIPAMOWSA-N
MW320.43 g/mol
LogP2.11
Rot. Bonds

About (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione

(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione (PubChem CID 91015295) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione.

Molecular Properties

Compound Name(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione
PubChem CID91015295
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione
SMILESC[C@]12CCC(O)CC1C(=O)C(=O)C1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C19H28O4/c1-18-7-5-10(20)9-13(18)16(22)17(23)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h10-15,20-21H,3-9H2,1-2H3/t10?,11?,12?,13?,14-,15?,18+,19-/m0/s1
InChIKeyCOAFHWISZKWHBX-NNIPAMOWSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione with MolForge

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Related Compounds

(3S,5R,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911176
(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566330
(3S,5R,8S,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124767987
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione?
The IUPAC name of (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione (CID 91015295) is (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione.
What is the SMILES notation for (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione?
The canonical SMILES for (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione is C[C@]12CCC(O)CC1C(=O)C(=O)C1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione?
The InChIKey is COAFHWISZKWHBX-NNIPAMOWSA-N. The full InChI is InChI=1S/C19H28O4/c1-18-7-5-10(20)9-13(18)16(22)17(23)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h10-15,20-21H,3-9H2,1-2H3/t10?,11?,12?,13?,14-,15?,18+,19-/m0/s1.
What are the key properties of (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione?
(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione has a molecular weight of 320.43 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione is sourced from PubChem (CID 91015295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).