7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

C20H32O5 — CID 162809707

IUPAC7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CCC2(C)C3C(=CCC12)C(O)C(C)(C(O)CO)CC3O
InChIInChI=1S/C20H32O5/c1-18(2)13-6-5-11-16(19(13,3)8-7-14(18)23)12(22)9-20(4,17(11)25)15(24)10-21/h5,12-13,15-17,21-22,24-25H,6-10H2,1-4H3
InChIKeyDJRNRZBGCNNCDD-UHFFFAOYSA-N
MW352.47 g/mol
LogP1.43
Rot. Bonds2

About 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one (PubChem CID 162809707) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
PubChem CID162809707
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CCC2(C)C3C(=CCC12)C(O)C(C)(C(O)CO)CC3O
InChIInChI=1S/C20H32O5/c1-18(2)13-6-5-11-16(19(13,3)8-7-14(18)23)12(22)9-20(4,17(11)25)15(24)10-21/h5,12-13,15-17,21-22,24-25H,6-10H2,1-4H3
InChIKeyDJRNRZBGCNNCDD-UHFFFAOYSA-N
XLogP1.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371
(4aS,7S,8aS,10aR)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 46223441
(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162919395
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-17-[(2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56946874
(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(3R)-7-methyl-2-oxooct-6-en-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 44559093
(4aR,6aR,6bS,8R,8aS,9S,12aR,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162833417
16-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22297548
(5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 50900150
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 71722037

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one?
The IUPAC name of 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one (CID 162809707) is 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one is CC1(C)C(=O)CCC2(C)C3C(=CCC12)C(O)C(C)(C(O)CO)CC3O.
What is the InChIKey of 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one?
The InChIKey is DJRNRZBGCNNCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-18(2)13-6-5-11-16(19(13,3)8-7-14(18)23)12(22)9-20(4,17(11)25)15(24)10-21/h5,12-13,15-17,21-22,24-25H,6-10H2,1-4H3.
What are the key properties of 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one?
7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one has a molecular weight of 352.47 g/mol, XLogP of 1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 162809707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).