[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate

C24H36O4 — CID 10971135

IUPAC[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
SMILESC=CC1=C(C)[C@@H]2CC(OC(C)=O)C3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C24H36O4/c1-7-18-9-10-20-19(15(18)2)13-21(28-17(4)26)22-23(5,14-27-16(3)25)11-8-12-24(20,22)6/h7,19-22H,1,8-14H2,2-6H3/t19-,20-,21?,22?,23-,24+/m0/s1
InChIKeySNAWFDHPTJMVKB-BVSHIHRJSA-N
MW388.55 g/mol
LogP5.23
Rot. Bonds4

About [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate

[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate (PubChem CID 10971135) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
PubChem CID10971135
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
SMILESC=CC1=C(C)[C@@H]2CC(OC(C)=O)C3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C24H36O4/c1-7-18-9-10-20-19(15(18)2)13-21(28-17(4)26)22-23(5,14-27-16(3)25)11-8-12-24(20,22)6/h7,19-22H,1,8-14H2,2-6H3/t19-,20-,21?,22?,23-,24+/m0/s1
InChIKeySNAWFDHPTJMVKB-BVSHIHRJSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate with MolForge

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Related Compounds

[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 11405267
(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol
CID 10913743
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162946219
[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 132987717
[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 162817721
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
CID 78200737
[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 146156779
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate (CID 10971135) is [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate is C=CC1=C(C)[C@@H]2CC(OC(C)=O)C3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate?
The InChIKey is SNAWFDHPTJMVKB-BVSHIHRJSA-N. The full InChI is InChI=1S/C24H36O4/c1-7-18-9-10-20-19(15(18)2)13-21(28-17(4)26)22-23(5,14-27-16(3)25)11-8-12-24(20,22)6/h7,19-22H,1,8-14H2,2-6H3/t19-,20-,21?,22?,23-,24+/m0/s1.
What are the key properties of [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate?
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate has a molecular weight of 388.55 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate is sourced from PubChem (CID 10971135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).