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

C18H28O2 — CID 70389135

IUPAC(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESCC(C)(O)C1(C)CCC2C(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-VUKHQGNNSA-N
MW276.42 g/mol
LogP3.88
Rot. Bonds1

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

(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 70389135) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aR)-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)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID70389135
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESCC(C)(O)C1(C)CCC2C(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-VUKHQGNNSA-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

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Related Compounds

(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
(4aR,4bS,7S,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 14650832
(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one
CID 90679518
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11150749
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393

Frequently Asked Questions

What is the IUPAC name of (4aR)-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)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (CID 70389135) is (4aR)-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)-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)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is CC(C)(O)C1(C)CCC2C(CCC3=CC(=O)CC[C@@H]32)C1.
What is the InChIKey of (4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is RGUCCEWRXOWTDG-VUKHQGNNSA-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)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
(4aR)-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)-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 70389135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).