(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C21H32O — CID 70618558

IUPAC(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESC[C@H](O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4,6,9,14-16,18-19,22H,5,7-8,10-13H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+/m0/s1
InChIKeyGQKHZTABMOOGLS-CKBUFISISA-N
MW300.49 g/mol
LogP5.11
Rot. Bonds1

About (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 70618558) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID70618558
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESC[C@H](O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4,6,9,14-16,18-19,22H,5,7-8,10-13H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+/m0/s1
InChIKeyGQKHZTABMOOGLS-CKBUFISISA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57023118
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-thione
CID 57413870
(NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 139060514
(5S,8R,9S,10S,13S,14S)-N,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 164616404
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155886227
[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897
(8R,9S,10S,13S,14S,17S)-17-(methoxymethoxy)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 134840723
1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol
CID 10738061
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690
[(6R)-6-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-triethoxysilane
CID 141272310

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 70618558) is (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is C[C@H](O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is GQKHZTABMOOGLS-CKBUFISISA-N. The full InChI is InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4,6,9,14-16,18-19,22H,5,7-8,10-13H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+/m0/s1.
What are the key properties of (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 300.49 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 70618558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).