(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one

C21H36O — CID 143063846

IUPAC(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one
SMILESCCCCC1C(C)CCC2C1CC[C@]1(C)CC(=O)CC[C@]21C
InChIInChI=1S/C21H36O/c1-5-6-7-17-15(2)8-9-19-18(17)11-12-20(3)14-16(22)10-13-21(19,20)4/h15,17-19H,5-14H2,1-4H3/t15?,17?,18?,19?,20-,21-/m1/s1
InChIKeyNIWVRLOCDMHZPP-HMUMTGLCSA-N
MW304.52 g/mol
LogP6.01
Rot. Bonds3

About (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one

(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one (PubChem CID 143063846) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one
PubChem CID143063846
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one
SMILESCCCCC1C(C)CCC2C1CC[C@]1(C)CC(=O)CC[C@]21C
InChIInChI=1S/C21H36O/c1-5-6-7-17-15(2)8-9-19-18(17)11-12-20(3)14-16(22)10-13-21(19,20)4/h15,17-19H,5-14H2,1-4H3/t15?,17?,18?,19?,20-,21-/m1/s1
InChIKeyNIWVRLOCDMHZPP-HMUMTGLCSA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one?
The IUPAC name of (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one (CID 143063846) is (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one.
What is the SMILES notation for (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one?
The canonical SMILES for (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one is CCCCC1C(C)CCC2C1CC[C@]1(C)CC(=O)CC[C@]21C.
What is the InChIKey of (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one?
The InChIKey is NIWVRLOCDMHZPP-HMUMTGLCSA-N. The full InChI is InChI=1S/C21H36O/c1-5-6-7-17-15(2)8-9-19-18(17)11-12-20(3)14-16(22)10-13-21(19,20)4/h15,17-19H,5-14H2,1-4H3/t15?,17?,18?,19?,20-,21-/m1/s1.
What are the key properties of (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one?
(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one has a molecular weight of 304.52 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one is sourced from PubChem (CID 143063846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).