(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C20H30O2 — CID 57082459

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3C=C(C(=O)O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C20H30O2/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h12,14-17H,3-11H2,1-2H3,(H,21,22)/t14?,15-,16-,17+,19-,20-/m0/s1
InChIKeyFVXFSDPODGMXJK-MWPJZNBBSA-N
MW302.46 g/mol
LogP5.04
Rot. Bonds1

About (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 57082459) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID57082459
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3C=C(C(=O)O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C20H30O2/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h12,14-17H,3-11H2,1-2H3,(H,21,22)/t14?,15-,16-,17+,19-,20-/m0/s1
InChIKeyFVXFSDPODGMXJK-MWPJZNBBSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 57082459) is (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CCC3C=C(C(=O)O)CC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is FVXFSDPODGMXJK-MWPJZNBBSA-N. The full InChI is InChI=1S/C20H30O2/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h12,14-17H,3-11H2,1-2H3,(H,21,22)/t14?,15-,16-,17+,19-,20-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 57082459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).