(3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C20H29FO2 — CID 11623915

IUPAC(3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O
InChIInChI=1S/C20H29FO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/b11-10+/t14-,15?,16?,17?,18-,19-,20+/m0/s1
InChIKeyQNHUAOAFGVCXEA-ALBGZISYSA-N
MW320.45 g/mol
LogP4.13
Rot. Bonds1

About (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11623915) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID11623915
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name(3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O
InChIInChI=1S/C20H29FO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/b11-10+/t14-,15?,16?,17?,18-,19-,20+/m0/s1
InChIKeyQNHUAOAFGVCXEA-ALBGZISYSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 11623915) is (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O.
What is the InChIKey of (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QNHUAOAFGVCXEA-ALBGZISYSA-N. The full InChI is InChI=1S/C20H29FO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/b11-10+/t14-,15?,16?,17?,18-,19-,20+/m0/s1.
What are the key properties of (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 320.45 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17S)-10-[(E)-2-fluoroethenyl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11623915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).