(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one

C20H32O3 — CID 53311043

IUPAC(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one
SMILESCOCO[C@@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@H]2CC(=O)CC[C@H]23)C1
InChIInChI=1S/C20H32O3/c1-22-12-23-16-5-9-18-14(11-16)3-7-19-17-8-4-15(21)10-13(17)2-6-20(18)19/h13-14,16-20H,2-12H2,1H3/t13-,14-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKMEAWDLEGBHBEB-PGGHKFNDSA-N
MW320.47 g/mol
LogP4.20
Rot. Bonds3

About (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one

(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one (PubChem CID 53311043) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one
PubChem CID53311043
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one
SMILESCOCO[C@@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@H]2CC(=O)CC[C@H]23)C1
InChIInChI=1S/C20H32O3/c1-22-12-23-16-5-9-18-14(11-16)3-7-19-17-8-4-15(21)10-13(17)2-6-20(18)19/h13-14,16-20H,2-12H2,1H3/t13-,14-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKMEAWDLEGBHBEB-PGGHKFNDSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one with MolForge

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Related Compounds

(2S,4aR,4bS,6aS,8R,10aS,10bR,12aS)-8-(methoxymethoxy)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysen-2-ol
CID 53310755
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
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3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile
CID 10567511
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
CID 118900391
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
CID 67931978
(5R,8R,10S,13R)-17-(3-methoxypropyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171643150
ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171642833
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 100995167
ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one
CID 144685601
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
CID 53367521

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one?
The IUPAC name of (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one (CID 53311043) is (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one is COCO[C@@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@H]2CC(=O)CC[C@H]23)C1.
What is the InChIKey of (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one?
The InChIKey is KMEAWDLEGBHBEB-PGGHKFNDSA-N. The full InChI is InChI=1S/C20H32O3/c1-22-12-23-16-5-9-18-14(11-16)3-7-19-17-8-4-15(21)10-13(17)2-6-20(18)19/h13-14,16-20H,2-12H2,1H3/t13-,14-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one?
(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one has a molecular weight of 320.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one is sourced from PubChem (CID 53311043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).