[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate

C22H28O4 — CID 146220178

IUPAC[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
SMILESC[C@]12CCC3c4ccc(OC(=O)C5CC5)cc4CCC3C1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C22H28O4/c1-22-9-8-16-15-7-5-14(26-21(25)12-2-3-12)10-13(15)4-6-17(16)18(22)11-19(23)20(22)24/h5,7,10,12,16-20,23-24H,2-4,6,8-9,11H2,1H3/t16?,17?,18?,19-,20+,22+/m1/s1
InChIKeyQAWKUNGEGZGRBK-WIKWSJDLSA-N
MW356.46 g/mol
LogP3.19
Rot. Bonds2

About [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate

[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate (PubChem CID 146220178) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
PubChem CID146220178
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
SMILESC[C@]12CCC3c4ccc(OC(=O)C5CC5)cc4CCC3C1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C22H28O4/c1-22-9-8-16-15-7-5-14(26-21(25)12-2-3-12)10-13(15)4-6-17(16)18(22)11-19(23)20(22)24/h5,7,10,12,16-20,23-24H,2-4,6,8-9,11H2,1H3/t16?,17?,18?,19-,20+,22+/m1/s1
InChIKeyQAWKUNGEGZGRBK-WIKWSJDLSA-N
XLogP3.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate with MolForge

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Related Compounds

(8R,9S,13S,14S,16R,17R)-13-methyl-3-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 134470644
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 14626803
benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 70627413
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
(16S,17S)-13-methyl-3-(trioxidanylsulfanyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 59776783
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
CID 15340500
(2R,3R,4R,5S,6R)-6-[[(8S,9R,13S,14S,16S,17S)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124915970
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149

Frequently Asked Questions

What is the IUPAC name of [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate?
The IUPAC name of [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate (CID 146220178) is [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate?
The canonical SMILES for [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate is C[C@]12CCC3c4ccc(OC(=O)C5CC5)cc4CCC3C1C[C@@H](O)[C@@H]2O.
What is the InChIKey of [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate?
The InChIKey is QAWKUNGEGZGRBK-WIKWSJDLSA-N. The full InChI is InChI=1S/C22H28O4/c1-22-9-8-16-15-7-5-14(26-21(25)12-2-3-12)10-13(15)4-6-17(16)18(22)11-19(23)20(22)24/h5,7,10,12,16-20,23-24H,2-4,6,8-9,11H2,1H3/t16?,17?,18?,19-,20+,22+/m1/s1.
What are the key properties of [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate?
[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate has a molecular weight of 356.46 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate is sourced from PubChem (CID 146220178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).