(9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol

C19H26O3 — CID 69493848

IUPAC(9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol
SMILESC[C@@]12CC=CC1=C1CCC3CC(O)C(O)=C(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H26O3/c1-18-8-3-4-13(18)12-6-5-11-10-15(20)16(21)17(22)19(11,2)14(12)7-9-18/h3-4,11,14-15,20-22H,5-10H2,1-2H3/t11?,14-,15?,18-,19-/m0/s1
InChIKeyPCMNKIOVUUVTSY-OLNCKWMESA-N
MW302.41 g/mol
LogP4.17
Rot. Bonds

About (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol

(9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol (PubChem CID 69493848) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol.

Molecular Properties

Compound Name(9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol
PubChem CID69493848
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol
SMILESC[C@@]12CC=CC1=C1CCC3CC(O)C(O)=C(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H26O3/c1-18-8-3-4-13(18)12-6-5-11-10-15(20)16(21)17(22)19(11,2)14(12)7-9-18/h3-4,11,14-15,20-22H,5-10H2,1-2H3/t11?,14-,15?,18-,19-/m0/s1
InChIKeyPCMNKIOVUUVTSY-OLNCKWMESA-N
XLogP4.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol with MolForge

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Related Compounds

(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66707911
(3R,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 67055749
(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708195
[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate
CID 66708352
(3R,5S,7S,9R,10R,13S,17S)-17-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708046
(4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
CID 22297702
(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708611
(10R,13S,14R)-17-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707950
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
(2S,4aS)-4a,8,8-trimethyl-2,3,4,5,6,7-hexahydronaphthalen-2-ol
CID 11458235
1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane
CID 142950805
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 59958339

Frequently Asked Questions

What is the IUPAC name of (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol?
The IUPAC name of (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol (CID 69493848) is (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol.
What is the SMILES notation for (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol?
The canonical SMILES for (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol is C[C@@]12CC=CC1=C1CCC3CC(O)C(O)=C(O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol?
The InChIKey is PCMNKIOVUUVTSY-OLNCKWMESA-N. The full InChI is InChI=1S/C19H26O3/c1-18-8-3-4-13(18)12-6-5-11-10-15(20)16(21)17(22)19(11,2)14(12)7-9-18/h3-4,11,14-15,20-22H,5-10H2,1-2H3/t11?,14-,15?,18-,19-/m0/s1.
What are the key properties of (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol?
(9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol has a molecular weight of 302.41 g/mol, XLogP of 4.17, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,13R)-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-1,2,3-triol is sourced from PubChem (CID 69493848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).