(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C24H35NO2 — CID 22796460

IUPAC(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(OC4CCCCN4)ccc3[C@H]21
InChIInChI=1S/C24H35NO2/c1-15-14-24(2)20(10-11-21(24)26)19-8-6-16-13-17(7-9-18(16)23(15)19)27-22-5-3-4-12-25-22/h7,9,13,15,19-23,25-26H,3-6,8,10-12,14H2,1-2H3/t15-,19-,20-,21-,22?,23+,24-/m0/s1
InChIKeyVXDXOIDPTGYEKX-VKWLHDNESA-N
MW369.55 g/mol
LogP4.63
Rot. Bonds2

About (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 22796460) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID22796460
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(OC4CCCCN4)ccc3[C@H]21
InChIInChI=1S/C24H35NO2/c1-15-14-24(2)20(10-11-21(24)26)19-8-6-16-13-17(7-9-18(16)23(15)19)27-22-5-3-4-12-25-22/h7,9,13,15,19-23,25-26H,3-6,8,10-12,14H2,1-2H3/t15-,19-,20-,21-,22?,23+,24-/m0/s1
InChIKeyVXDXOIDPTGYEKX-VKWLHDNESA-N
XLogP4.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(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
(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 22796467
(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4601923
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(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,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,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57406861
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(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,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 22796460) is (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(OC4CCCCN4)ccc3[C@H]21.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VXDXOIDPTGYEKX-VKWLHDNESA-N. The full InChI is InChI=1S/C24H35NO2/c1-15-14-24(2)20(10-11-21(24)26)19-8-6-16-13-17(7-9-18(16)23(15)19)27-22-5-3-4-12-25-22/h7,9,13,15,19-23,25-26H,3-6,8,10-12,14H2,1-2H3/t15-,19-,20-,21-,22?,23+,24-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 369.55 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22796460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).