(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C20H28O3 — CID 72705062

IUPAC(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@H](CO)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17-,19-,20+/m1/s1
InChIKeyGOADHRDZJUNBQS-HSGBFHSBSA-N
MW316.44 g/mol
LogP3.88
Rot. Bonds3

About (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 72705062) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID72705062
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@H](CO)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17-,19-,20+/m1/s1
InChIKeyGOADHRDZJUNBQS-HSGBFHSBSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 72705062) is (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C[C@H](CO)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is GOADHRDZJUNBQS-HSGBFHSBSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17-,19-,20+/m1/s1.
What are the key properties of (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 72705062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).