(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

C18H28O2 — CID 70389132

IUPAC(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESCC(C)(O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@H]32)C1
InChIInChI=1S/C18H28O2/c1-17(2,20)18(3)9-8-16-13(11-18)5-4-12-10-14(19)6-7-15(12)16/h10,13,15-16,20H,4-9,11H2,1-3H3/t13-,15-,16-,18+/m0/s1
InChIKeyRGUCCEWRXOWTDG-OWIUFQIYSA-N
MW276.42 g/mol
LogP3.88
Rot. Bonds1

About (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 70389132) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID70389132
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESCC(C)(O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@H]32)C1
InChIInChI=1S/C18H28O2/c1-17(2,20)18(3)9-8-16-13(11-18)5-4-12-10-14(19)6-7-15(12)16/h10,13,15-16,20H,4-9,11H2,1-3H3/t13-,15-,16-,18+/m0/s1
InChIKeyRGUCCEWRXOWTDG-OWIUFQIYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (CID 70389132) is (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is CC(C)(O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@H]32)C1.
What is the InChIKey of (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is RGUCCEWRXOWTDG-OWIUFQIYSA-N. The full InChI is InChI=1S/C18H28O2/c1-17(2,20)18(3)9-8-16-13(11-18)5-4-12-10-14(19)6-7-15(12)16/h10,13,15-16,20H,4-9,11H2,1-3H3/t13-,15-,16-,18+/m0/s1.
What are the key properties of (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 70389132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).