(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one

C20H32O4 — CID 101218946

IUPAC(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)C3=C(C[C@@](CO)(C(O)CO)CC3)C(=O)CC12
InChIInChI=1S/C20H32O4/c1-18(2)6-4-7-19(3)14-5-8-20(12-22,17(24)11-21)10-13(14)15(23)9-16(18)19/h16-17,21-22,24H,4-12H2,1-3H3/t16?,17?,19-,20+/m1/s1
InChIKeyBPRNABOULSQVIO-TZJYRCSTSA-N
MW336.47 g/mol
LogP2.60
Rot. Bonds3

About (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one

(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (PubChem CID 101218946) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
PubChem CID101218946
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)C3=C(C[C@@](CO)(C(O)CO)CC3)C(=O)CC12
InChIInChI=1S/C20H32O4/c1-18(2)6-4-7-19(3)14-5-8-20(12-22,17(24)11-21)10-13(14)15(23)9-16(18)19/h16-17,21-22,24H,4-12H2,1-3H3/t16?,17?,19-,20+/m1/s1
InChIKeyBPRNABOULSQVIO-TZJYRCSTSA-N
XLogP2.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one with MolForge

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Related Compounds

Ganoderiol D
CID 15602261
Ganoderiol H
CID 13784332
16-Oxoalisol A
CID 9983614
(5R,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 139585300
11-Anhydro-16-oxoalisol A
CID 10074158
11-Deoxyalisol A
CID 122194873
Certonardosterol Q4
CID 21589763
Certonardosterol Q7
CID 21589767
(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
CID 134147763
6Beta,7Alpha-Dihydroxyroyleanone
CID 13894262
(1R,2S,4aS,7S,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 11336135
Ganoderitriol M
CID 137918193

Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (CID 101218946) is (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is CC1(C)CCC[C@]2(C)C3=C(C[C@@](CO)(C(O)CO)CC3)C(=O)CC12.
What is the InChIKey of (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The InChIKey is BPRNABOULSQVIO-TZJYRCSTSA-N. The full InChI is InChI=1S/C20H32O4/c1-18(2)6-4-7-19(3)14-5-8-20(12-22,17(24)11-21)10-13(14)15(23)9-16(18)19/h16-17,21-22,24H,4-12H2,1-3H3/t16?,17?,19-,20+/m1/s1.
What are the key properties of (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one has a molecular weight of 336.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 101218946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).