(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate

C21H32O4 — CID 170031683

IUPAC(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate
SMILESCOC(=O)OC1CCC2C3C(C)CC4=CC(O)CCC4C3CCC12C
InChIInChI=1S/C21H32O4/c1-12-10-13-11-14(22)4-5-15(13)16-8-9-21(2)17(19(12)16)6-7-18(21)25-20(23)24-3/h11-12,14-19,22H,4-10H2,1-3H3
InChIKeyWSNVRXORXDWQOS-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.32
Rot. Bonds1

About (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate

(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate (PubChem CID 170031683) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate.

Molecular Properties

Compound Name(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate
PubChem CID170031683
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate
SMILESCOC(=O)OC1CCC2C3C(C)CC4=CC(O)CCC4C3CCC12C
InChIInChI=1S/C21H32O4/c1-12-10-13-11-14(22)4-5-15(13)16-8-9-21(2)17(19(12)16)6-7-18(21)25-20(23)24-3/h11-12,14-19,22H,4-10H2,1-3H3
InChIKeyWSNVRXORXDWQOS-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11405332
[(3R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11290505
[(7R,8R,9S,10R,11S,13S,14S,17S)-11-ethyl-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11574335
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11619779
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-nitroso-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 91090812
[(7R,13S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate
CID 11555136
[(14R)-3-hydroxy-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163614087
[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22803277
(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70168939
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate?
The IUPAC name of (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate (CID 170031683) is (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate.
What is the SMILES notation for (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate?
The canonical SMILES for (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate is COC(=O)OC1CCC2C3C(C)CC4=CC(O)CCC4C3CCC12C.
What is the InChIKey of (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate?
The InChIKey is WSNVRXORXDWQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-12-10-13-11-14(22)4-5-15(13)16-8-9-21(2)17(19(12)16)6-7-18(21)25-20(23)24-3/h11-12,14-19,22H,4-10H2,1-3H3.
What are the key properties of (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate?
(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate has a molecular weight of 348.48 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate is sourced from PubChem (CID 170031683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).