[(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate

C22H30O3 — CID 125035144

IUPAC[(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate
SMILESCOc1cccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](OC(C)=O)CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-14(23)25-16-11-12-22(2)15(13-16)7-8-18-17-5-4-6-21(24-3)19(17)9-10-20(18)22/h4-6,15-16,18,20H,7-13H2,1-3H3/t15-,16-,18-,20-,22+/m1/s1
InChIKeyNTOWCXZNUSRHKI-NGWXBRGBSA-N
MW342.48 g/mol
LogP4.87
Rot. Bonds2

About [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate

[(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate (PubChem CID 125035144) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate
PubChem CID125035144
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate
SMILESCOc1cccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](OC(C)=O)CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-14(23)25-16-11-12-22(2)15(13-16)7-8-18-17-5-4-6-21(24-3)19(17)9-10-20(18)22/h4-6,15-16,18,20H,7-13H2,1-3H3/t15-,16-,18-,20-,22+/m1/s1
InChIKeyNTOWCXZNUSRHKI-NGWXBRGBSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate with MolForge

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Related Compounds

[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571675
[(3S,5S,8R,9R,10S,13S,14S,17E)-17-(acetylhydrazinylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 7088488
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate?
The IUPAC name of [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate (CID 125035144) is [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate is COc1cccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](OC(C)=O)CC[C@@]21C.
What is the InChIKey of [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate?
The InChIKey is NTOWCXZNUSRHKI-NGWXBRGBSA-N. The full InChI is InChI=1S/C22H30O3/c1-14(23)25-16-11-12-22(2)15(13-16)7-8-18-17-5-4-6-21(24-3)19(17)9-10-20(18)22/h4-6,15-16,18,20H,7-13H2,1-3H3/t15-,16-,18-,20-,22+/m1/s1.
What are the key properties of [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate?
[(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate has a molecular weight of 342.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,4bR,10bS,12aR)-7-methoxy-4a-methyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysen-2-yl] acetate is sourced from PubChem (CID 125035144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).