ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate

C21H28O4 — CID 10315485

IUPACethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate
SMILESCCOC(=O)C[C@H]1CC2C(CC[C@@H]2O)C2CCc3cc(O)ccc3C21
InChIInChI=1S/C21H28O4/c1-2-25-20(24)11-13-10-18-16(7-8-19(18)23)17-5-3-12-9-14(22)4-6-15(12)21(13)17/h4,6,9,13,16-19,21-23H,2-3,5,7-8,10-11H2,1H3/t13-,16?,17?,18?,19+,21?/m1/s1
InChIKeyCKVALZMEUAMGSH-IBXDNAIQSA-N
MW344.45 g/mol
LogP3.40
Rot. Bonds3

About ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate

ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate (PubChem CID 10315485) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate
PubChem CID10315485
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Nameethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate
SMILESCCOC(=O)C[C@H]1CC2C(CC[C@@H]2O)C2CCc3cc(O)ccc3C21
InChIInChI=1S/C21H28O4/c1-2-25-20(24)11-13-10-18-16(7-8-19(18)23)17-5-3-12-9-14(22)4-6-15(12)21(13)17/h4,6,9,13,16-19,21-23H,2-3,5,7-8,10-11H2,1H3/t13-,16?,17?,18?,19+,21?/m1/s1
InChIKeyCKVALZMEUAMGSH-IBXDNAIQSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate?
The IUPAC name of ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate (CID 10315485) is ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate.
What is the SMILES notation for ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate?
The canonical SMILES for ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate is CCOC(=O)C[C@H]1CC2C(CC[C@@H]2O)C2CCc3cc(O)ccc3C21.
What is the InChIKey of ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate?
The InChIKey is CKVALZMEUAMGSH-IBXDNAIQSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-25-20(24)11-13-10-18-16(7-8-19(18)23)17-5-3-12-9-14(22)4-6-15(12)21(13)17/h4,6,9,13,16-19,21-23H,2-3,5,7-8,10-11H2,1H3/t13-,16?,17?,18?,19+,21?/m1/s1.
What are the key properties of ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate?
ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate has a molecular weight of 344.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(11R,17S)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-11-yl]acetate is sourced from PubChem (CID 10315485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).