[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium

C20H27CrO2 — CID 89002237

IUPAC[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
SMILESC[C@]12C=C[C@H](O)CC1CC=C1C2CC[C@@]2(C)C1CC[C@@]2(O)C#[Cr]
InChIInChI=1S/C20H27O2.Cr/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22;/h5-6,9,13-14,16-17,21-22H,4,7-8,10-12H2,1-2H3;/t13?,14-,16?,17?,18-,19-,20-;/m0./s1
InChIKeyMEFFUOQBUFHLIL-BASWHVRCSA-N
MW351.43 g/mol
LogP3.32
Rot. Bonds

About [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium

[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium (PubChem CID 89002237) has the molecular formula C20H27CrO2 and a molecular weight of 351.43 g/mol. Its IUPAC name is [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium.

Molecular Properties

Compound Name[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
PubChem CID89002237
Molecular FormulaC20H27CrO2
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
SMILESC[C@]12C=C[C@H](O)CC1CC=C1C2CC[C@@]2(C)C1CC[C@@]2(O)C#[Cr]
InChIInChI=1S/C20H27O2.Cr/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22;/h5-6,9,13-14,16-17,21-22H,4,7-8,10-12H2,1-2H3;/t13?,14-,16?,17?,18-,19-,20-;/m0./s1
InChIKeyMEFFUOQBUFHLIL-BASWHVRCSA-N
XLogP3.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium?
The IUPAC name of [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium (CID 89002237) is [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium.
What is the SMILES notation for [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium?
The canonical SMILES for [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium is C[C@]12C=C[C@H](O)CC1CC=C1C2CC[C@@]2(C)C1CC[C@@]2(O)C#[Cr].
What is the InChIKey of [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium?
The InChIKey is MEFFUOQBUFHLIL-BASWHVRCSA-N. The full InChI is InChI=1S/C20H27O2.Cr/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22;/h5-6,9,13-14,16-17,21-22H,4,7-8,10-12H2,1-2H3;/t13?,14-,16?,17?,18-,19-,20-;/m0./s1.
What are the key properties of [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium?
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium has a molecular weight of 351.43 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium is sourced from PubChem (CID 89002237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).