(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

C21H32O2 — CID 67303501

IUPAC(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C21H32O2/c1-5-21(19(22)23)12-6-11-20(4)17-9-7-15(14(2)3)13-16(17)8-10-18(20)21/h8,13-14,17-18H,5-7,9-12H2,1-4H3,(H,22,23)/t17-,18?,20+,21+/m0/s1
InChIKeyJBQLLCNLWYUSNM-MWBYQJBMSA-N
MW316.49 g/mol
LogP5.60
Rot. Bonds3

About (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 67303501) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID67303501
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C21H32O2/c1-5-21(19(22)23)12-6-11-20(4)17-9-7-15(14(2)3)13-16(17)8-10-18(20)21/h8,13-14,17-18H,5-7,9-12H2,1-4H3,(H,22,23)/t17-,18?,20+,21+/m0/s1
InChIKeyJBQLLCNLWYUSNM-MWBYQJBMSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanamine
CID 67777006
(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 70595115
(1R,4aR,4bR,10aR)-1-(iodomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
CID 102381702
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 155809173

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 67303501) is (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is CC[C@@]1(C(=O)O)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@@H]12.
What is the InChIKey of (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is JBQLLCNLWYUSNM-MWBYQJBMSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-21(19(22)23)12-6-11-20(4)17-9-7-15(14(2)3)13-16(17)8-10-18(20)21/h8,13-14,17-18H,5-7,9-12H2,1-4H3,(H,22,23)/t17-,18?,20+,21+/m0/s1.
What are the key properties of (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 316.49 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 67303501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).