(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one

C20H28O3 — CID 71726404

IUPAC(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one
SMILESCC(CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@]21C
InChIInChI=1S/C20H28O3/c1-12(11-21)13-5-7-15-14(9-13)6-8-17-19(2,3)18(23)16(22)10-20(15,17)4/h5,7,9,12,17-18,21,23H,6,8,10-11H2,1-4H3/t12?,17-,18-,20+/m0/s1
InChIKeySVUCVTQMJOSTKG-NBLUKIFKSA-N
MW316.44 g/mol
LogP2.96
Rot. Bonds2

About (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one

(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one (PubChem CID 71726404) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one
PubChem CID71726404
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one
SMILESCC(CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@]21C
InChIInChI=1S/C20H28O3/c1-12(11-21)13-5-7-15-14(9-13)6-8-17-19(2,3)18(23)16(22)10-20(15,17)4/h5,7,9,12,17-18,21,23H,6,8,10-11H2,1-4H3/t12?,17-,18-,20+/m0/s1
InChIKeySVUCVTQMJOSTKG-NBLUKIFKSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one?
The IUPAC name of (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one (CID 71726404) is (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one.
What is the SMILES notation for (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one?
The canonical SMILES for (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one is CC(CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@]21C.
What is the InChIKey of (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one?
The InChIKey is SVUCVTQMJOSTKG-NBLUKIFKSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(11-21)13-5-7-15-14(9-13)6-8-17-19(2,3)18(23)16(22)10-20(15,17)4/h5,7,9,12,17-18,21,23H,6,8,10-11H2,1-4H3/t12?,17-,18-,20+/m0/s1.
What are the key properties of (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one?
(2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one has a molecular weight of 316.44 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one is sourced from PubChem (CID 71726404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).