(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

C20H30O2 — CID 22791518

IUPAC(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESCCC1[C@@H]2CCC3=C(CCC(=O)C3)[C@H]2CCC1(CC)C(C)=O
InChIInChI=1S/C20H30O2/c1-4-19-18-8-6-14-12-15(22)7-9-16(14)17(18)10-11-20(19,5-2)13(3)21/h17-19H,4-12H2,1-3H3/t17-,18-,19?,20?/m1/s1
InChIKeyNCBXXVASISZBBA-UVHRUJRTSA-N
MW302.46 g/mol
LogP4.87
Rot. Bonds3

About (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 22791518) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID22791518
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESCCC1[C@@H]2CCC3=C(CCC(=O)C3)[C@H]2CCC1(CC)C(C)=O
InChIInChI=1S/C20H30O2/c1-4-19-18-8-6-14-12-15(22)7-9-16(14)17(18)10-11-20(19,5-2)13(3)21/h17-19H,4-12H2,1-3H3/t17-,18-,19?,20?/m1/s1
InChIKeyNCBXXVASISZBBA-UVHRUJRTSA-N
XLogP4.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794972
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67788194
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(17Z)-17-ethylidene-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20660655
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23617636
CID 91005991
CID 91005991
1-(1-ethyl-2-methylcyclobutyl)ethanone
CID 59190029
(8R,9S,13S,14S,17R)-17-(1-methoxycyclohexyl)oxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572604
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032

Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (CID 22791518) is (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is CCC1[C@@H]2CCC3=C(CCC(=O)C3)[C@H]2CCC1(CC)C(C)=O.
What is the InChIKey of (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is NCBXXVASISZBBA-UVHRUJRTSA-N. The full InChI is InChI=1S/C20H30O2/c1-4-19-18-8-6-14-12-15(22)7-9-16(14)17(18)10-11-20(19,5-2)13(3)21/h17-19H,4-12H2,1-3H3/t17-,18-,19?,20?/m1/s1.
What are the key properties of (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 22791518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).