(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H30O3 — CID 53318182

IUPAC(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCO)[C@@H]2O
InChIInChI=1S/C21H30O3/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)19(21)12-14(20(21)24)3-2-10-22/h5,7,11,14,17-20,22-24H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,19+,20+,21+/m1/s1
InChIKeyARJVBKAHVDGXPB-XCRSBDITSA-N
MW330.47 g/mol
LogP3.61
Rot. Bonds3

About (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53318182) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID53318182
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCO)[C@@H]2O
InChIInChI=1S/C21H30O3/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)19(21)12-14(20(21)24)3-2-10-22/h5,7,11,14,17-20,22-24H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,19+,20+,21+/m1/s1
InChIKeyARJVBKAHVDGXPB-XCRSBDITSA-N
XLogP3.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67348472
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 53318182) is (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCO)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ARJVBKAHVDGXPB-XCRSBDITSA-N. The full InChI is InChI=1S/C21H30O3/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)19(21)12-14(20(21)24)3-2-10-22/h5,7,11,14,17-20,22-24H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 330.47 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53318182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).