(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

C22H32O3 — CID 10472694

IUPAC(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
SMILESCCC[C@H]1C[C@@]2(C)[C@@H](CC(O)[C@]2(C)O)[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C22H32O3/c1-4-5-14-12-21(2)18(11-19(24)22(21,3)25)17-8-6-13-10-15(23)7-9-16(13)20(14)17/h7,9-10,14,17-20,23-25H,4-6,8,11-12H2,1-3H3/t14-,17-,18-,19?,20+,21-,22-/m0/s1
InChIKeyNMBKVLRVUPAYLD-GMMBXYSRSA-N
MW344.50 g/mol
LogP4.00
Rot. Bonds2

About (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 10472694) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID10472694
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
SMILESCCC[C@H]1C[C@@]2(C)[C@@H](CC(O)[C@]2(C)O)[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C22H32O3/c1-4-5-14-12-21(2)18(11-19(24)22(21,3)25)17-8-6-13-10-15(23)7-9-16(13)20(14)17/h7,9-10,14,17-20,23-25H,4-6,8,11-12H2,1-3H3/t14-,17-,18-,19?,20+,21-,22-/m0/s1
InChIKeyNMBKVLRVUPAYLD-GMMBXYSRSA-N
XLogP4.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol with MolForge

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Related Compounds

(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S,9S,11S,13S,14S,17S)-11-(5-hydroxypentyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102169206
(8S,9R,13S,14S)-11-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154501966
(8S,9R,11S,13S,14S)-11-(butoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11175781
(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 22791896
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-ethylacetamide
CID 53319800
ethyl 10-[(11S,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-hexyldecanoate
CID 142068300
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125481273
2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile
CID 18756011

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol (CID 10472694) is (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol is CCC[C@H]1C[C@@]2(C)[C@@H](CC(O)[C@]2(C)O)[C@@H]2CCc3cc(O)ccc3[C@@H]12.
What is the InChIKey of (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is NMBKVLRVUPAYLD-GMMBXYSRSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-5-14-12-21(2)18(11-19(24)22(21,3)25)17-8-6-13-10-15(23)7-9-16(13)20(14)17/h7,9-10,14,17-20,23-25H,4-6,8,11-12H2,1-3H3/t14-,17-,18-,19?,20+,21-,22-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 344.50 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 10472694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).