[(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

C20H28O4 — CID 11290505

IUPAC[(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
SMILESCOC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C=CC4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-20-10-9-15-14-6-4-13(21)11-12(14)3-5-16(15)17(20)7-8-18(20)24-19(22)23-2/h4,6,11,13-18,21H,3,5,7-10H2,1-2H3/t13-,14?,15-,16-,17+,18+,20+/m1/s1
InChIKeyNPISAJNLJXBNES-CCXBWELESA-N
MW332.44 g/mol
LogP3.85
Rot. Bonds1

About [(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

[(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 (PubChem CID 11290505) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11290505
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(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
SMILESCOC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C=CC4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-20-10-9-15-14-6-4-13(21)11-12(14)3-5-16(15)17(20)7-8-18(20)24-19(22)23-2/h4,6,11,13-18,21H,3,5,7-10H2,1-2H3/t13-,14?,15-,16-,17+,18+,20+/m1/s1
InChIKeyNPISAJNLJXBNES-CCXBWELESA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 16141
[(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
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
[(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] phenyl carbonate
CID 11373238

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C=CC4[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is NPISAJNLJXBNES-CCXBWELESA-N. The full InChI is InChI=1S/C20H28O4/c1-20-10-9-15-14-6-4-13(21)11-12(14)3-5-16(15)17(20)7-8-18(20)24-19(22)23-2/h4,6,11,13-18,21H,3,5,7-10H2,1-2H3/t13-,14?,15-,16-,17+,18+,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 332.44 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11290505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).