(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol

C22H30O4 — CID 175549593

IUPAC(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCC1(C2CCC3[C@@H]4CCc5cc(O)ccc5C4C(O)CC32C)OCCO1
InChIInChI=1S/C22H30O4/c1-21-12-18(24)20-15-6-4-14(23)11-13(15)3-5-16(20)17(21)7-8-19(21)22(2)25-9-10-26-22/h4,6,11,16-20,23-24H,3,5,7-10,12H2,1-2H3/t16-,17?,18?,19?,20?,21?/m0/s1
InChIKeyAAZLBGYBXRKTFA-YADZBRFQSA-N
MW358.48 g/mol
LogP3.60
Rot. Bonds1

About (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol

(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol (PubChem CID 175549593) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol
PubChem CID175549593
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCC1(C2CCC3[C@@H]4CCc5cc(O)ccc5C4C(O)CC32C)OCCO1
InChIInChI=1S/C22H30O4/c1-21-12-18(24)20-15-6-4-14(23)11-13(15)3-5-16(20)17(21)7-8-19(21)22(2)25-9-10-26-22/h4,6,11,16-20,23-24H,3,5,7-10,12H2,1-2H3/t16-,17?,18?,19?,20?,21?/m0/s1
InChIKeyAAZLBGYBXRKTFA-YADZBRFQSA-N
XLogP3.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol with MolForge

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Related Compounds

(11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158583315
(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
(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
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
[(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
(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
(8S,9S,11S,13S,14S,17Z)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11-diol
CID 101281744
(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-(5-hydroxypentyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102169206
(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

Frequently Asked Questions

What is the IUPAC name of (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol (CID 175549593) is (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol is CC1(C2CCC3[C@@H]4CCc5cc(O)ccc5C4C(O)CC32C)OCCO1.
What is the InChIKey of (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is AAZLBGYBXRKTFA-YADZBRFQSA-N. The full InChI is InChI=1S/C22H30O4/c1-21-12-18(24)20-15-6-4-14(23)11-13(15)3-5-16(20)17(21)7-8-19(21)22(2)25-9-10-26-22/h4,6,11,16-20,23-24H,3,5,7-10,12H2,1-2H3/t16-,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol?
(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 358.48 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 175549593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).