(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid

C19H32O2 — CID 129231859

IUPAC(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1CC[C@H]2C(CC[C@@H]3[C@@H]2CCC[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C19H32O2/c1-12(2)13-6-8-15-14(11-13)7-9-17-16(15)5-4-10-19(17,3)18(20)21/h12-17H,4-11H2,1-3H3,(H,20,21)/t13?,14?,15-,16+,17+,19+/m0/s1
InChIKeyAQCTYFIKOAPPIL-PXSDNVFSSA-N
MW292.46 g/mol
LogP4.98
Rot. Bonds2

About (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 129231859) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID129231859
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1CC[C@H]2C(CC[C@@H]3[C@@H]2CCC[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C19H32O2/c1-12(2)13-6-8-15-14(11-13)7-9-17-16(15)5-4-10-19(17,3)18(20)21/h12-17H,4-11H2,1-3H3,(H,20,21)/t13?,14?,15-,16+,17+,19+/m0/s1
InChIKeyAQCTYFIKOAPPIL-PXSDNVFSSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carbaldehyde
CID 129230341
methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
[(1R,4aR,4bS,7R,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
CID 76966698
1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid
CID 150353209
1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 91473104
4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 90168023
5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 123136118
1-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103500550
[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol
CID 56979425
2-(4-propan-2-ylcyclohexyl)cyclopropane-1-carboxylic acid
CID 130542777
(2R,4aS,8aR)-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 129374932

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid (CID 129231859) is (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid is CC(C)C1CC[C@H]2C(CC[C@@H]3[C@@H]2CCC[C@@]3(C)C(=O)O)C1.
What is the InChIKey of (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is AQCTYFIKOAPPIL-PXSDNVFSSA-N. The full InChI is InChI=1S/C19H32O2/c1-12(2)13-6-8-15-14(11-13)7-9-17-16(15)5-4-10-19(17,3)18(20)21/h12-17H,4-11H2,1-3H3,(H,20,21)/t13?,14?,15-,16+,17+,19+/m0/s1.
What are the key properties of (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 292.46 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 129231859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).