[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

C22H32O4 — CID 3009627

IUPAC[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@](C)(CO)CCC[C@]2(C)c2ccc(C(C)(C)O)cc21
InChIInChI=1S/C22H32O4/c1-14(24)26-18-12-19-21(4,13-23)9-6-10-22(19,5)17-8-7-15(11-16(17)18)20(2,3)25/h7-8,11,18-19,23,25H,6,9-10,12-13H2,1-5H3/t18-,19-,21-,22+/m0/s1
InChIKeyBMECVPLSANCUQB-BLKABHOGSA-N
MW360.49 g/mol
LogP3.98
Rot. Bonds3

About [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (PubChem CID 3009627) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
PubChem CID3009627
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@](C)(CO)CCC[C@]2(C)c2ccc(C(C)(C)O)cc21
InChIInChI=1S/C22H32O4/c1-14(24)26-18-12-19-21(4,13-23)9-6-10-22(19,5)17-8-7-15(11-16(17)18)20(2,3)25/h7-8,11,18-19,23,25H,6,9-10,12-13H2,1-5H3/t18-,19-,21-,22+/m0/s1
InChIKeyBMECVPLSANCUQB-BLKABHOGSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate with MolForge

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Related Compounds

[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
CID 100982595
1-(hydroxymethyl)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 154243004
4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 46230076
(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 46230130
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
CID 163051770
1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
CID 75059730
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 100969015
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-ol
CID 71521561
methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 629977

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The IUPAC name of [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (CID 3009627) is [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@](C)(CO)CCC[C@]2(C)c2ccc(C(C)(C)O)cc21.
What is the InChIKey of [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The InChIKey is BMECVPLSANCUQB-BLKABHOGSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(24)26-18-12-19-21(4,13-23)9-6-10-22(19,5)17-8-7-15(11-16(17)18)20(2,3)25/h7-8,11,18-19,23,25H,6,9-10,12-13H2,1-5H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 3009627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).