methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate

C21H30O6 — CID 631463

IUPACmethyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate
SMILESCOC(=O)CCC1=C2C(O)CC3CC(OC(C)=O)CCC3(C)C2CCC1=O
InChIInChI=1S/C21H30O6/c1-12(22)27-14-8-9-21(2)13(10-14)11-18(24)20-15(4-7-19(25)26-3)17(23)6-5-16(20)21/h13-14,16,18,24H,4-11H2,1-3H3
InChIKeyUVVOWSIAVBEUEW-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.72
Rot. Bonds4

About methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate

methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate (PubChem CID 631463) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate
PubChem CID631463
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate
SMILESCOC(=O)CCC1=C2C(O)CC3CC(OC(C)=O)CCC3(C)C2CCC1=O
InChIInChI=1S/C21H30O6/c1-12(22)27-14-8-9-21(2)13(10-14)11-18(24)20-15(4-7-19(25)26-3)17(23)6-5-16(20)21/h13-14,16,18,24H,4-11H2,1-3H3
InChIKeyUVVOWSIAVBEUEW-UHFFFAOYSA-N
XLogP2.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124907364
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 46830448
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 144713980
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915631
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate?
The IUPAC name of methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate (CID 631463) is methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate.
What is the SMILES notation for methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate?
The canonical SMILES for methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate is COC(=O)CCC1=C2C(O)CC3CC(OC(C)=O)CCC3(C)C2CCC1=O.
What is the InChIKey of methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate?
The InChIKey is UVVOWSIAVBEUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-12(22)27-14-8-9-21(2)13(10-14)11-18(24)20-15(4-7-19(25)26-3)17(23)6-5-16(20)21/h13-14,16,18,24H,4-11H2,1-3H3.
What are the key properties of methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate?
methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate has a molecular weight of 378.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate is sourced from PubChem (CID 631463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).