[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate

C21H32O5 — CID 11908425

IUPAC[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H](CCCC2(C)C)[C@H]2C(=O)[C@@H](O)[C@H](C(C)C)C(=O)[C@H]21
InChIInChI=1S/C21H32O5/c1-10(2)15-18(23)17-14(26-11(3)22)9-13-12(7-6-8-21(13,4)5)16(17)20(25)19(15)24/h10,12-17,19,24H,6-9H2,1-5H3/t12-,13-,14+,15-,16-,17+,19+/m1/s1
InChIKeyMDXQFQSGFNLHHC-NPHBAILJSA-N
MW364.48 g/mol
LogP2.78
Rot. Bonds2

About [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate

[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate (PubChem CID 11908425) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate
PubChem CID11908425
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H](CCCC2(C)C)[C@H]2C(=O)[C@@H](O)[C@H](C(C)C)C(=O)[C@H]21
InChIInChI=1S/C21H32O5/c1-10(2)15-18(23)17-14(26-11(3)22)9-13-12(7-6-8-21(13,4)5)16(17)20(25)19(15)24/h10,12-17,19,24H,6-9H2,1-5H3/t12-,13-,14+,15-,16-,17+,19+/m1/s1
InChIKeyMDXQFQSGFNLHHC-NPHBAILJSA-N
XLogP2.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate with MolForge

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Related Compounds

[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707704
[(2R,4S,11R)-2-hydroxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707705
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254787
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
CID 18604130
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
[9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl] acetate
CID 75576945
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299

Frequently Asked Questions

What is the IUPAC name of [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate?
The IUPAC name of [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate (CID 11908425) is [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate.
What is the SMILES notation for [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate?
The canonical SMILES for [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@@H](CCCC2(C)C)[C@H]2C(=O)[C@@H](O)[C@H](C(C)C)C(=O)[C@H]21.
What is the InChIKey of [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate?
The InChIKey is MDXQFQSGFNLHHC-NPHBAILJSA-N. The full InChI is InChI=1S/C21H32O5/c1-10(2)15-18(23)17-14(26-11(3)22)9-13-12(7-6-8-21(13,4)5)16(17)20(25)19(15)24/h10,12-17,19,24H,6-9H2,1-5H3/t12-,13-,14+,15-,16-,17+,19+/m1/s1.
What are the key properties of [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate?
[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate has a molecular weight of 364.48 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate is sourced from PubChem (CID 11908425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).