2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid

C20H32O5 — CID 101152136

IUPAC2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H](O)C[C@]3(CC(=O)O)CC[C@@H]21
InChIInChI=1S/C20H32O5/c1-18-8-4-9-19(2,17(24)25-3)14(18)7-10-20(12-16(22)23)11-13(21)5-6-15(18)20/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20+/m1/s1
InChIKeyPNQOYHGMMGQWLD-LMJNLGRISA-N
MW352.47 g/mol
LogP3.39
Rot. Bonds3

About 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid

2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid (PubChem CID 101152136) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
PubChem CID101152136
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H](O)C[C@]3(CC(=O)O)CC[C@@H]21
InChIInChI=1S/C20H32O5/c1-18-8-4-9-19(2,17(24)25-3)14(18)7-10-20(12-16(22)23)11-13(21)5-6-15(18)20/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20+/m1/s1
InChIKeyPNQOYHGMMGQWLD-LMJNLGRISA-N
XLogP3.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid with MolForge

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Related Compounds

(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl (1R,4aS,4bR,8aR,10aS)-8a-(cyanomethyl)-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 102192964
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
methyl (1S,4S,5R,9S,10R,13S,14S)-14-(1,3-diazinan-2-yl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 73348782
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (5R,9S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 10177827
methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
CID 98520785
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
The IUPAC name of 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid (CID 101152136) is 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
The canonical SMILES for 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H](O)C[C@]3(CC(=O)O)CC[C@@H]21.
What is the InChIKey of 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
The InChIKey is PNQOYHGMMGQWLD-LMJNLGRISA-N. The full InChI is InChI=1S/C20H32O5/c1-18-8-4-9-19(2,17(24)25-3)14(18)7-10-20(12-16(22)23)11-13(21)5-6-15(18)20/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20+/m1/s1.
What are the key properties of 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid has a molecular weight of 352.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid is sourced from PubChem (CID 101152136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).