8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane

C22H32O2 — CID 142090114

IUPAC8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane
SMILESCC12CCc3cc(O)ccc3C1=CCC1(C)C(O)CCC21.CCC
InChIInChI=1S/C19H24O2.C3H8/c1-18-9-7-12-11-13(20)3-4-14(12)15(18)8-10-19(2)16(18)5-6-17(19)21;1-3-2/h3-4,8,11,16-17,20-21H,5-7,9-10H2,1-2H3;3H2,1-2H3
InChIKeyAMQSPKZBYLAKSW-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.33
Rot. Bonds

About 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane

8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane (PubChem CID 142090114) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane.

Molecular Properties

Compound Name8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane
PubChem CID142090114
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane
SMILESCC12CCc3cc(O)ccc3C1=CCC1(C)C(O)CCC21.CCC
InChIInChI=1S/C19H24O2.C3H8/c1-18-9-7-12-11-13(20)3-4-14(12)15(18)8-10-19(2)16(18)5-6-17(19)21;1-3-2/h3-4,8,11,16-17,20-21H,5-7,9-10H2,1-2H3;3H2,1-2H3
InChIKeyAMQSPKZBYLAKSW-UHFFFAOYSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane with MolForge

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Related Compounds

(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
CID 22294763
(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142815627
(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15692389
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(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,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol
CID 57277252
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 3007308

Frequently Asked Questions

What is the IUPAC name of 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane?
The IUPAC name of 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane (CID 142090114) is 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane.
What is the SMILES notation for 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane?
The canonical SMILES for 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane is CC12CCc3cc(O)ccc3C1=CCC1(C)C(O)CCC21.CCC.
What is the InChIKey of 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane?
The InChIKey is AMQSPKZBYLAKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C3H8/c1-18-9-7-12-11-13(20)3-4-14(12)15(18)8-10-19(2)16(18)5-6-17(19)21;1-3-2/h3-4,8,11,16-17,20-21H,5-7,9-10H2,1-2H3;3H2,1-2H3.
What are the key properties of 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane?
8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane has a molecular weight of 328.50 g/mol, XLogP of 5.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane is sourced from PubChem (CID 142090114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).