(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

C20H28O2 — CID 139025180

IUPAC(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCCCOc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](O)[C@H]3CC[C@H]21
InChIInChI=1S/C20H28O2/c1-2-11-22-14-4-6-15-13(12-14)3-5-17-16(15)7-8-19-18(17)9-10-20(19)21/h4,6,12,16-21H,2-3,5,7-11H2,1H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyPPJRYKMHIVNPDL-SLHNCBLASA-N
MW300.44 g/mol
LogP4.30
Rot. Bonds3

About (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 139025180) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID139025180
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCCCOc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](O)[C@H]3CC[C@H]21
InChIInChI=1S/C20H28O2/c1-2-11-22-14-4-6-15-13(12-14)3-5-17-16(15)7-8-19-18(17)9-10-20(19)21/h4,6,12,16-21H,2-3,5,7-11H2,1H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyPPJRYKMHIVNPDL-SLHNCBLASA-N
XLogP4.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
(8R,9S,13S,14R,17R)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 124800609
(8R,9S,13S,14R,17S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 124523928
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
3-methoxy-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 123535129
5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145260998
ethane;(6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 144986736
(1R)-5-[2-(2-methylpropoxy)ethoxy]-2,3-dihydro-1H-inden-1-ol
CID 114091316
(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-[[(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101117998

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 139025180) is (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol is CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](O)[C@H]3CC[C@H]21.
What is the InChIKey of (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is PPJRYKMHIVNPDL-SLHNCBLASA-N. The full InChI is InChI=1S/C20H28O2/c1-2-11-22-14-4-6-15-13(12-14)3-5-17-16(15)7-8-19-18(17)9-10-20(19)21/h4,6,12,16-21H,2-3,5,7-11H2,1H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 300.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 139025180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).