(7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol

C24H42O4 — CID 142089498

IUPAC(7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol
SMILESCCOC1(O)CCC2(C)C3=CC[C@]4(C)C(O)CCC4C3[C@H](C)CC2(C)C1.CO
InChIInChI=1S/C23H38O3.CH4O/c1-6-26-23(25)12-11-22(5)17-9-10-21(4)16(7-8-18(21)24)19(17)15(2)13-20(22,3)14-23;1-2/h9,15-16,18-19,24-25H,6-8,10-14H2,1-5H3;2H,1H3/t15-,16?,18?,19?,20?,21+,22?,23?;/m1./s1
InChIKeyOBHIPBYWHKCFOE-GMBUYOFUSA-N
MW394.60 g/mol
LogP4.28
Rot. Bonds2

About (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol

(7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol (PubChem CID 142089498) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol.

Molecular Properties

Compound Name(7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol
PubChem CID142089498
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol
SMILESCCOC1(O)CCC2(C)C3=CC[C@]4(C)C(O)CCC4C3[C@H](C)CC2(C)C1.CO
InChIInChI=1S/C23H38O3.CH4O/c1-6-26-23(25)12-11-22(5)17-9-10-21(4)16(7-8-18(21)24)19(17)15(2)13-20(22,3)14-23;1-2/h9,15-16,18-19,24-25H,6-8,10-14H2,1-5H3;2H,1H3/t15-,16?,18?,19?,20?,21+,22?,23?;/m1./s1
InChIKeyOBHIPBYWHKCFOE-GMBUYOFUSA-N
XLogP4.28
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol?
The IUPAC name of (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol (CID 142089498) is (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol.
What is the SMILES notation for (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol?
The canonical SMILES for (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol is CCOC1(O)CCC2(C)C3=CC[C@]4(C)C(O)CCC4C3[C@H](C)CC2(C)C1.CO.
What is the InChIKey of (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol?
The InChIKey is OBHIPBYWHKCFOE-GMBUYOFUSA-N. The full InChI is InChI=1S/C23H38O3.CH4O/c1-6-26-23(25)12-11-22(5)17-9-10-21(4)16(7-8-18(21)24)19(17)15(2)13-20(22,3)14-23;1-2/h9,15-16,18-19,24-25H,6-8,10-14H2,1-5H3;2H,1H3/t15-,16?,18?,19?,20?,21+,22?,23?;/m1./s1.
What are the key properties of (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol?
(7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol has a molecular weight of 394.60 g/mol, XLogP of 4.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S)-3-ethoxy-5,7,10,13-tetramethyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;methanol is sourced from PubChem (CID 142089498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).